(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide

C21H27N3O3 — CID 155915048

IUPAC(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide
SMILESO=C(Cn1ccc2ccccc21)N[C@H]1CC[C@H](C(=O)NC2CCC2)C[C@@H]1O
InChIInChI=1S/C21H27N3O3/c25-19-12-15(21(27)22-16-5-3-6-16)8-9-17(19)23-20(26)13-24-11-10-14-4-1-2-7-18(14)24/h1-2,4,7,10-11,15-17,19,25H,3,5-6,8-9,12-13H2,(H,22,27)(H,23,26)/t15-,17-,19-/m0/s1
InChIKeyTUJHOTCUDDJFGT-IEZWGBDMSA-N
MW369.47 g/mol
LogP1.96
Rot. Bonds5

About (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide

(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 155915048) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide
PubChem CID155915048
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide
SMILESO=C(Cn1ccc2ccccc21)N[C@H]1CC[C@H](C(=O)NC2CCC2)C[C@@H]1O
InChIInChI=1S/C21H27N3O3/c25-19-12-15(21(27)22-16-5-3-6-16)8-9-17(19)23-20(26)13-24-11-10-14-4-1-2-7-18(14)24/h1-2,4,7,10-11,15-17,19,25H,3,5-6,8-9,12-13H2,(H,22,27)(H,23,26)/t15-,17-,19-/m0/s1
InChIKeyTUJHOTCUDDJFGT-IEZWGBDMSA-N
XLogP1.96
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-indol-1-ylacetamide
CID 51896526
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-2-indol-1-ylacetamide
CID 90634118
2-(6-chloroindol-1-yl)-N-cyclopentylacetamide
CID 39339466
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
CID 7316987
2-indol-1-yl-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
CID 99697341
1-cyclopentyl-2-indol-1-ylethanone
CID 104751207
2-(6-chloroindol-1-yl)-N-cyclohexylacetamide
CID 115590568
(2S,4S)-4-[(2-indol-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylic acid
CID 91838216
N-cycloheptyl-2-(1-oxoisoquinolin-2-yl)acetamide
CID 22334244
1-[2-(cyclopentylamino)-2-oxoethyl]indole-5-carboxylic acid
CID 63748060
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
1-(2,6-dimethylpiperidin-1-yl)-2-indol-1-ylethanone
CID 110702430

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide (CID 155915048) is (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide is O=C(Cn1ccc2ccccc21)N[C@H]1CC[C@H](C(=O)NC2CCC2)C[C@@H]1O.
What is the InChIKey of (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide?
The InChIKey is TUJHOTCUDDJFGT-IEZWGBDMSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-19-12-15(21(27)22-16-5-3-6-16)8-9-17(19)23-20(26)13-24-11-10-14-4-1-2-7-18(14)24/h1-2,4,7,10-11,15-17,19,25H,3,5-6,8-9,12-13H2,(H,22,27)(H,23,26)/t15-,17-,19-/m0/s1.
What are the key properties of (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide?
(1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-cyclobutyl-3-hydroxy-4-[(2-indol-1-ylacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 155915048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).