N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride

C21H32ClFN4O2 — CID 171762463

IUPACN-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCC(CO)C[C@@H](N)CNC(=O)c1[nH]c2ccc(F)cc2c1C1CCCCC1
InChIInChI=1S/C21H31FN4O2.ClH/c22-15-6-7-18-17(9-15)19(14-4-2-1-3-5-14)20(26-18)21(28)25-11-16(24)8-13(10-23)12-27;/h6-7,9,13-14,16,26-27H,1-5,8,10-12,23-24H2,(H,25,28);1H/t13?,16-;/m1./s1
InChIKeyOKLGKZULDOLUOH-SJECBDQJSA-N
MW426.96 g/mol
LogP2.79
Rot. Bonds8

About N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride

N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 171762463) has the molecular formula C21H32ClFN4O2 and a molecular weight of 426.96 g/mol. Its IUPAC name is N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
PubChem CID171762463
Molecular FormulaC21H32ClFN4O2
Molecular Weight426.96 g/mol
Exact Mass426.22
IUPAC NameN-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCC(CO)C[C@@H](N)CNC(=O)c1[nH]c2ccc(F)cc2c1C1CCCCC1
InChIInChI=1S/C21H31FN4O2.ClH/c22-15-6-7-18-17(9-15)19(14-4-2-1-3-5-14)20(26-18)21(28)25-11-16(24)8-13(10-23)12-27;/h6-7,9,13-14,16,26-27H,1-5,8,10-12,23-24H2,(H,25,28);1H/t13?,16-;/m1./s1
InChIKeyOKLGKZULDOLUOH-SJECBDQJSA-N
XLogP2.79
TPSA117.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.96
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride 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

N-[2-amino-3-(2-aminoethoxy)propyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide
CID 171762498
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
N-[(2S)-2-amino-4-hydroxyhexyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide
CID 175625557
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440
N-[(2S)-2,5-diamino-4-hydroxypentyl]-3-phenyl-1H-indole-2-carboxamide;hydrochloride
CID 171762533
tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate
CID 142485571
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
1-[[(3-chloro-5-fluoro-1H-indole-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543884
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206
N-[2-(cyclohexylamino)-2-oxoethyl]-5-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110625213
N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide
CID 137385816

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride (CID 171762463) is N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride is Cl.NCC(CO)C[C@@H](N)CNC(=O)c1[nH]c2ccc(F)cc2c1C1CCCCC1.
What is the InChIKey of N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is OKLGKZULDOLUOH-SJECBDQJSA-N. The full InChI is InChI=1S/C21H31FN4O2.ClH/c22-15-6-7-18-17(9-15)19(14-4-2-1-3-5-14)20(26-18)21(28)25-11-16(24)8-13(10-23)12-27;/h6-7,9,13-14,16,26-27H,1-5,8,10-12,23-24H2,(H,25,28);1H/t13?,16-;/m1./s1.
What are the key properties of N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 426.96 g/mol, XLogP of 2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-4-(aminomethyl)-5-hydroxypentyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 171762463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).