cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H20N2O3S — CID 20732557

IUPACcis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCSc1ccc2cc(C(=O)N[C@H]3CCCC[C@H]3C(=O)O)[nH]c2c1
InChIInChI=1S/C17H20N2O3S/c1-23-11-7-6-10-8-15(18-14(10)9-11)16(20)19-13-5-3-2-4-12(13)17(21)22/h6-9,12-13,18H,2-5H2,1H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyBIRYIXQFDANXNJ-OLZOCXBDSA-N
MW332.43 g/mol
LogP3.26
Rot. Bonds4

About cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 20732557) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID20732557
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namecis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCSc1ccc2cc(C(=O)N[C@H]3CCCC[C@H]3C(=O)O)[nH]c2c1
InChIInChI=1S/C17H20N2O3S/c1-23-11-7-6-10-8-15(18-14(10)9-11)16(20)19-13-5-3-2-4-12(13)17(21)22/h6-9,12-13,18H,2-5H2,1H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyBIRYIXQFDANXNJ-OLZOCXBDSA-N
XLogP3.26
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indole-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712391
N-cycloheptyl-6-methyl-1H-indole-2-carboxamide
CID 113207326
cis-(1S,3R)-3-[(6-methyl-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677007
[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid
CID 90755096
N-cyclooctyl-6-hydroxy-1H-indole-2-carboxamide
CID 171355249
N-(4-hydroxycyclohexyl)-6-methyl-1H-indole-2-carboxamide
CID 110885323
N-[(1S,2S)-2-methylcyclohexyl]-4-methylsulfanylbenzamide
CID 8624319
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-methyl-1H-indole-2-carboxamide
CID 11897305
5-amino-N-(2-hydroxycyclohexyl)-1H-indole-2-carboxamide
CID 63118181
5-amino-N-(2,3-dimethylcyclohexyl)-1H-indole-2-carboxamide
CID 63117889
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 64814124
N-(2,4-dimethylcyclohexyl)-1H-indole-2-carboxamide
CID 63998403

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 20732557) is cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid is CSc1ccc2cc(C(=O)N[C@H]3CCCC[C@H]3C(=O)O)[nH]c2c1.
What is the InChIKey of cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is BIRYIXQFDANXNJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-23-11-7-6-10-8-15(18-14(10)9-11)16(20)19-13-5-3-2-4-12(13)17(21)22/h6-9,12-13,18H,2-5H2,1H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20732557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).