ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride

C18H23Cl2N3O3 — CID 67056797

IUPACethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](N)C1.Cl
InChIInChI=1S/C18H22ClN3O3.ClH/c1-2-25-18(24)10-3-5-15(13(20)8-10)22-17(23)16-9-11-7-12(19)4-6-14(11)21-16;/h4,6-7,9-10,13,15,21H,2-3,5,8,20H2,1H3,(H,22,23);1H/t10-,13+,15-;/m1./s1
InChIKeyQUFFMQMCJWWXNV-DRDDQDKHSA-N
MW400.31 g/mol
LogP3.03
Rot. Bonds4

About ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride

ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 67056797) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID67056797
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Nameethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](N)C1.Cl
InChIInChI=1S/C18H22ClN3O3.ClH/c1-2-25-18(24)10-3-5-15(13(20)8-10)22-17(23)16-9-11-7-12(19)4-6-14(11)21-16;/h4,6-7,9-10,13,15,21H,2-3,5,8,20H2,1H3,(H,22,23);1H/t10-,13+,15-;/m1./s1
InChIKeyQUFFMQMCJWWXNV-DRDDQDKHSA-N
XLogP3.03
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

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
cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate
CID 142089232
N-[(3aS,5R,6S,7aR)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68905442
N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68907064
N-[(1R,2R)-2-amino-4,4-bis(methoxymethyl)cyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442866
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67056497
ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
CID 24886756
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
5-chloro-N-[(1S,2R,4S)-2-methyl-4-(methylsulfonylmethyl)cyclohexyl]-1H-indole-2-carboxamide
CID 58208842

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride (CID 67056797) is ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](N)C1.Cl.
What is the InChIKey of ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is QUFFMQMCJWWXNV-DRDDQDKHSA-N. The full InChI is InChI=1S/C18H22ClN3O3.ClH/c1-2-25-18(24)10-3-5-15(13(20)8-10)22-17(23)16-9-11-7-12(19)4-6-14(11)21-16;/h4,6-7,9-10,13,15,21H,2-3,5,8,20H2,1H3,(H,22,23);1H/t10-,13+,15-;/m1./s1.
What are the key properties of ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 400.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67056797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).