N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride

C96H121ClF4N12O7 — CID 158003691

IUPACN-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CN)C1.CC[C@@H]1CCC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.CC[C@@H]1CNC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.Cl.NC[C@@H]1CNC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.O=C(O)c1[nH]c2ccccc2c1-c1ccc(F)cc1.[H][H]
InChIInChI=1S/C23H25FN2O.C22H24FN3O.C21H23FN4O.C15H10FNO2.C12H24N2O2.3CH4.ClH.H2/c1-2-15-7-8-16(13-15)14-25-23(27)22-21(17-9-11-18(24)12-10-17)19-5-3-4-6-20(19)26-22;1-2-14-11-17(24-12-14)13-25-22(27)21-20(15-7-9-16(23)10-8-15)18-5-3-4-6-19(18)26-21;22-15-7-5-14(6-8-15)19-17-3-1-2-4-18(17)26-20(19)21(27)25-12-16-9-13(10-23)11-24-16;16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-14(13)15(18)19;1-12(2,3)16-11(15)14-8-10-5-4-9(6-10)7-13;;;;;/h3-6,9-12,15-16,26H,2,7-8,13-14H2,1H3,(H,25,27);3-10,14,17,24,26H,2,11-13H2,1H3,(H,25,27);1-8,13,16,24,26H,9-12,23H2,(H,25,27);1-8,17H,(H,18,19);9-10H,4-8,13H2,1-3H3,(H,14,15);3*1H4;2*1H/t15-,16?;14-,17?;13-,16?;;9-,10+;;;;;/m101.0...../s1
InChIKeyWRCALQPRWGBEQD-ALVBEVRRSA-N
MW1666.55 g/mol
LogP20.40
Rot. Bonds20

About N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride

N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride (PubChem CID 158003691) has the molecular formula C96H121ClF4N12O7 and a molecular weight of 1666.55 g/mol. Its IUPAC name is N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride.

Molecular Properties

Compound NameN-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride
PubChem CID158003691
Molecular FormulaC96H121ClF4N12O7
Molecular Weight1666.55 g/mol
Exact Mass1664.91
IUPAC NameN-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CN)C1.CC[C@@H]1CCC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.CC[C@@H]1CNC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.Cl.NC[C@@H]1CNC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.O=C(O)c1[nH]c2ccccc2c1-c1ccc(F)cc1.[H][H]
InChIInChI=1S/C23H25FN2O.C22H24FN3O.C21H23FN4O.C15H10FNO2.C12H24N2O2.3CH4.ClH.H2/c1-2-15-7-8-16(13-15)14-25-23(27)22-21(17-9-11-18(24)12-10-17)19-5-3-4-6-20(19)26-22;1-2-14-11-17(24-12-14)13-25-22(27)21-20(15-7-9-16(23)10-8-15)18-5-3-4-6-19(18)26-21;22-15-7-5-14(6-8-15)19-17-3-1-2-4-18(17)26-20(19)21(27)25-12-16-9-13(10-23)11-24-16;16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-14(13)15(18)19;1-12(2,3)16-11(15)14-8-10-5-4-9(6-10)7-13;;;;;/h3-6,9-12,15-16,26H,2,7-8,13-14H2,1H3,(H,25,27);3-10,14,17,24,26H,2,11-13H2,1H3,(H,25,27);1-8,13,16,24,26H,9-12,23H2,(H,25,27);1-8,17H,(H,18,19);9-10H,4-8,13H2,1-3H3,(H,14,15);3*1H4;2*1H/t15-,16?;14-,17?;13-,16?;;9-,10+;;;;;/m101.0...../s1
InChIKeyWRCALQPRWGBEQD-ALVBEVRRSA-N
XLogP20.40
TPSA302.19 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.55
LogP ≤ 520.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Analyze N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride with MolForge

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Related Compounds

5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118088676
5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118088680
3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
CID 118088762
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118088884
5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118088887
3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
CID 118088933
3-[(4S,5S)-5-carbamoyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
CID 118088967
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118089103
5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118089105
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid
CID 118089179
5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid
CID 118089181
5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118089243

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride?
The IUPAC name of N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride (CID 158003691) is N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride.
What is the SMILES notation for N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride?
The canonical SMILES for N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride is C.C.C.CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CN)C1.CC[C@@H]1CCC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.CC[C@@H]1CNC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.Cl.NC[C@@H]1CNC(CNC(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C1.O=C(O)c1[nH]c2ccccc2c1-c1ccc(F)cc1.[H][H].
What is the InChIKey of N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride?
The InChIKey is WRCALQPRWGBEQD-ALVBEVRRSA-N. The full InChI is InChI=1S/C23H25FN2O.C22H24FN3O.C21H23FN4O.C15H10FNO2.C12H24N2O2.3CH4.ClH.H2/c1-2-15-7-8-16(13-15)14-25-23(27)22-21(17-9-11-18(24)12-10-17)19-5-3-4-6-20(19)26-22;1-2-14-11-17(24-12-14)13-25-22(27)21-20(15-7-9-16(23)10-8-15)18-5-3-4-6-19(18)26-21;22-15-7-5-14(6-8-15)19-17-3-1-2-4-18(17)26-20(19)21(27)25-12-16-9-13(10-23)11-24-16;16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-14(13)15(18)19;1-12(2,3)16-11(15)14-8-10-5-4-9(6-10)7-13;;;;;/h3-6,9-12,15-16,26H,2,7-8,13-14H2,1H3,(H,25,27);3-10,14,17,24,26H,2,11-13H2,1H3,(H,25,27);1-8,13,16,24,26H,9-12,23H2,(H,25,27);1-8,17H,(H,18,19);9-10H,4-8,13H2,1-3H3,(H,14,15);3*1H4;2*1H/t15-,16?;14-,17?;13-,16?;;9-,10+;;;;;/m101.0...../s1.
What are the key properties of N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride?
N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride has a molecular weight of 1666.55 g/mol, XLogP of 20.40, 20 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride is sourced from PubChem (CID 158003691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).