N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid

C98H114F4N12O10 — CID 158982302

IUPACN-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](N)C1.CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.CCN[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.O=C(O)c1cc2cc(F)ccc2[nH]1.O=Cc1ccccc1
InChIInChI=1S/C25H28FN3O3.C24H28FN3O.C17H22FN3O.C16H24N2O2.C9H6FNO2.C7H6O/c1-2-29(24(30)23-14-18-13-19(26)11-12-22(18)28-23)21-10-6-9-20(15-21)27-25(31)32-16-17-7-4-3-5-8-17;1-2-28(24(29)23-14-18-13-19(25)11-12-22(18)27-23)21-10-6-9-20(15-21)26-16-17-7-4-3-5-8-17;1-2-21(14-5-3-4-13(19)10-14)17(22)16-9-11-8-12(18)6-7-15(11)20-16;1-2-17-14-9-6-10-15(11-14)18-16(19)20-12-13-7-4-3-5-8-13;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;8-6-7-4-2-1-3-5-7/h3-5,7-8,11-14,20-21,28H,2,6,9-10,15-16H2,1H3,(H,27,31);3-5,7-8,11-14,20-21,26-27H,2,6,9-10,15-16H2,1H3;6-9,13-14,20H,2-5,10,19H2,1H3;3-5,7-8,14-15,17H,2,6,9-12H2,1H3,(H,18,19);1-4,11H,(H,12,13);1-6H/t2*20-,21+;13-,14+;14-,15+;;/m1110../s1
InChIKeyJPDPBNOZIUJVHG-MSFHINKRSA-N
MW1696.06 g/mol
LogP19.25
Rot. Bonds22

About N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid

N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid (PubChem CID 158982302) has the molecular formula C98H114F4N12O10 and a molecular weight of 1696.06 g/mol. Its IUPAC name is N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid
PubChem CID158982302
Molecular FormulaC98H114F4N12O10
Molecular Weight1696.06 g/mol
Exact Mass1694.87
IUPAC NameN-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](N)C1.CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.CCN[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.O=C(O)c1cc2cc(F)ccc2[nH]1.O=Cc1ccccc1
InChIInChI=1S/C25H28FN3O3.C24H28FN3O.C17H22FN3O.C16H24N2O2.C9H6FNO2.C7H6O/c1-2-29(24(30)23-14-18-13-19(26)11-12-22(18)28-23)21-10-6-9-20(15-21)27-25(31)32-16-17-7-4-3-5-8-17;1-2-28(24(29)23-14-18-13-19(25)11-12-22(18)27-23)21-10-6-9-20(15-21)26-16-17-7-4-3-5-8-17;1-2-21(14-5-3-4-13(19)10-14)17(22)16-9-11-8-12(18)6-7-15(11)20-16;1-2-17-14-9-6-10-15(11-14)18-16(19)20-12-13-7-4-3-5-8-13;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;8-6-7-4-2-1-3-5-7/h3-5,7-8,11-14,20-21,28H,2,6,9-10,15-16H2,1H3,(H,27,31);3-5,7-8,11-14,20-21,26-27H,2,6,9-10,15-16H2,1H3;6-9,13-14,20H,2-5,10,19H2,1H3;3-5,7-8,14-15,17H,2,6,9-12H2,1H3,(H,18,19);1-4,11H,(H,12,13);1-6H/t2*20-,21+;13-,14+;14-,15+;;/m1110../s1
InChIKeyJPDPBNOZIUJVHG-MSFHINKRSA-N
XLogP19.25
TPSA305.20 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001696.06
LogP ≤ 519.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-{(S)-5-Benzyloxycarbonylamino-2-[(1H-indole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionic acid
CID 44400355
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118089122
ethyl 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118089125
5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118089339
5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118089346
5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100854
ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118101016
5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 126493519
(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid
CID 138595954
(2S,4S)-4-fluoro-2-[[4-fluoro-2-[[6-fluoro-3-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]-1H-indole-2-carbonyl]amino]anilino]methyl]pyrrolidine-1-carboxylic acid
CID 138595956

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid (CID 158982302) is N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid is CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](N)C1.CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.CCN(C(=O)c1cc2cc(F)ccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.CCN[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1.O=C(O)c1cc2cc(F)ccc2[nH]1.O=Cc1ccccc1.
What is the InChIKey of N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is JPDPBNOZIUJVHG-MSFHINKRSA-N. The full InChI is InChI=1S/C25H28FN3O3.C24H28FN3O.C17H22FN3O.C16H24N2O2.C9H6FNO2.C7H6O/c1-2-29(24(30)23-14-18-13-19(26)11-12-22(18)28-23)21-10-6-9-20(15-21)27-25(31)32-16-17-7-4-3-5-8-17;1-2-28(24(29)23-14-18-13-19(25)11-12-22(18)27-23)21-10-6-9-20(15-21)26-16-17-7-4-3-5-8-17;1-2-21(14-5-3-4-13(19)10-14)17(22)16-9-11-8-12(18)6-7-15(11)20-16;1-2-17-14-9-6-10-15(11-14)18-16(19)20-12-13-7-4-3-5-8-13;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;8-6-7-4-2-1-3-5-7/h3-5,7-8,11-14,20-21,28H,2,6,9-10,15-16H2,1H3,(H,27,31);3-5,7-8,11-14,20-21,26-27H,2,6,9-10,15-16H2,1H3;6-9,13-14,20H,2-5,10,19H2,1H3;3-5,7-8,14-15,17H,2,6,9-12H2,1H3,(H,18,19);1-4,11H,(H,12,13);1-6H/t2*20-,21+;13-,14+;14-,15+;;/m1110../s1.
What are the key properties of N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid?
N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 1696.06 g/mol, XLogP of 19.25, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzaldehyde;N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-fluoro-1H-indole-2-carboxamide;benzyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;benzyl N-[(1R,3S)-3-[ethyl-(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;5-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).