N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide

C112H127F7N20O6 — CID 158292471

IUPACN-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.NCCC[C@H](N)CNC(=O)c1[nH]c2c(F)cccc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1CCC1CC1.NC[C@@H]1CN[C@H](CNC(=O)c2[nH]c3c(F)cccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN4O.C25H27FN4O.C21H22F2N4O.C21H25FN4O2.C20H22F2N4O/c2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;22-14-6-4-13(5-7-14)18-16-2-1-3-17(23)19(16)27-20(18)21(28)26-11-15-8-12(9-24)10-25-15;1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;21-13-8-6-12(7-9-13)17-15-4-1-5-16(22)18(15)26-19(17)20(27)25-11-14(24)3-2-10-23/h6-10,12,14,16,20,30H,1-5,11,13,15,27-28H2,(H,29,31);6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);1-7,12,15,25,27H,8-11,24H2,(H,26,28);2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);1,4-9,14,26H,2-3,10-11,23-24H2,(H,25,27)/t2*20-;12-,15+;15-;14-/m00100/s1
InChIKeyGLNIOARRXPUVHB-MUKQQOGRSA-N
MW1982.37 g/mol
LogP16.11
Rot. Bonds37

About N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide

N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide (PubChem CID 158292471) has the molecular formula C112H127F7N20O6 and a molecular weight of 1982.37 g/mol. Its IUPAC name is N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide
PubChem CID158292471
Molecular FormulaC112H127F7N20O6
Molecular Weight1982.37 g/mol
Exact Mass1981.01
IUPAC NameN-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.NCCC[C@H](N)CNC(=O)c1[nH]c2c(F)cccc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1CCC1CC1.NC[C@@H]1CN[C@H](CNC(=O)c2[nH]c3c(F)cccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN4O.C25H27FN4O.C21H22F2N4O.C21H25FN4O2.C20H22F2N4O/c2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;22-14-6-4-13(5-7-14)18-16-2-1-3-17(23)19(16)27-20(18)21(28)26-11-15-8-12(9-24)10-25-15;1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;21-13-8-6-12(7-9-13)17-15-4-1-5-16(22)18(15)26-19(17)20(27)25-11-14(24)3-2-10-23/h6-10,12,14,16,20,30H,1-5,11,13,15,27-28H2,(H,29,31);6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);1-7,12,15,25,27H,8-11,24H2,(H,26,28);2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);1,4-9,14,26H,2-3,10-11,23-24H2,(H,25,27)/t2*20-;12-,15+;15-;14-/m00100/s1
InChIKeyGLNIOARRXPUVHB-MUKQQOGRSA-N
XLogP16.11
TPSA479.89 Ų
H-Bond Donors20
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms145
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001982.37
LogP ≤ 516.11
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide (CID 158292471) is N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide is COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.NCCC[C@H](N)CNC(=O)c1[nH]c2c(F)cccc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1CCC1CC1.NC[C@@H]1CN[C@H](CNC(=O)c2[nH]c3c(F)cccc3c2-c2ccc(F)cc2)C1.
What is the InChIKey of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide?
The InChIKey is GLNIOARRXPUVHB-MUKQQOGRSA-N. The full InChI is InChI=1S/C25H31FN4O.C25H27FN4O.C21H22F2N4O.C21H25FN4O2.C20H22F2N4O/c2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;22-14-6-4-13(5-7-14)18-16-2-1-3-17(23)19(16)27-20(18)21(28)26-11-15-8-12(9-24)10-25-15;1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;21-13-8-6-12(7-9-13)17-15-4-1-5-16(22)18(15)26-19(17)20(27)25-11-14(24)3-2-10-23/h6-10,12,14,16,20,30H,1-5,11,13,15,27-28H2,(H,29,31);6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);1-7,12,15,25,27H,8-11,24H2,(H,26,28);2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);1,4-9,14,26H,2-3,10-11,23-24H2,(H,25,27)/t2*20-;12-,15+;15-;14-/m00100/s1.
What are the key properties of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide?
N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide has a molecular weight of 1982.37 g/mol, XLogP of 16.11, 37 rotatable bonds, 20 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-7-fluoro-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 158292471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).