[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid

C17H20ClN3O4 — CID 67056497

IUPAC[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H](CO)CC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C17H20ClN3O4/c18-11-2-4-12-10(6-11)7-15(19-12)16(23)20-13-3-1-9(8-22)5-14(13)21-17(24)25/h2,4,6-7,9,13-14,19,21-22H,1,3,5,8H2,(H,20,23)(H,24,25)/t9-,13-,14+/m0/s1
InChIKeyJYFVKBRODAQQKW-QCZZGDTMSA-N
MW365.82 g/mol
LogP2.35
Rot. Bonds4

About [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid

[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid (PubChem CID 67056497) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
PubChem CID67056497
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H](CO)CC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C17H20ClN3O4/c18-11-2-4-12-10(6-11)7-15(19-12)16(23)20-13-3-1-9(8-22)5-14(13)21-17(24)25/h2,4,6-7,9,13-14,19,21-22H,1,3,5,8H2,(H,20,23)(H,24,25)/t9-,13-,14+/m0/s1
InChIKeyJYFVKBRODAQQKW-QCZZGDTMSA-N
XLogP2.35
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic 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

5-chloro-N-[(1S,2R,4S)-2-methyl-4-(methylsulfonylmethyl)cyclohexyl]-1H-indole-2-carboxamide
CID 58208842
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 59677041
5-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-indole-2-carboxamide
CID 154568197
N-[(1R,2S)-2-amino-4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]-5-chloro-1H-indole-2-carboxamide;hydrochloride
CID 70662076
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid
CID 67056443
ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 67056797
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamic acid
CID 68589941
N-[(1R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4-(hydroxymethyl)cyclopentyl]-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 70376082
N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-4-(hydroxymethyl)cyclopentyl]-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68911331

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid (CID 67056497) is [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid is O=C(O)N[C@@H]1C[C@@H](CO)CC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid?
The InChIKey is JYFVKBRODAQQKW-QCZZGDTMSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c18-11-2-4-12-10(6-11)7-15(19-12)16(23)20-13-3-1-9(8-22)5-14(13)21-17(24)25/h2,4,6-7,9,13-14,19,21-22H,1,3,5,8H2,(H,20,23)(H,24,25)/t9-,13-,14+/m0/s1.
What are the key properties of [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid?
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid has a molecular weight of 365.82 g/mol, XLogP of 2.35, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 67056497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).