3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide

C42H51N5O3 — CID 173082910

IUPAC3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide
SMILESCN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccccc5)CCCC4)cc32)CC1
InChIInChI=1S/C42H51N5O3/c1-45(2)34-22-26-46(27-23-34)37(48)29-47-36-28-32(40(49)44-42(24-12-13-25-42)41(50)43-33-18-10-5-11-19-33)20-21-35(36)38(30-14-6-3-7-15-30)39(47)31-16-8-4-9-17-31/h4-5,8-11,16-21,28,30,34H,3,6-7,12-15,22-27,29H2,1-2H3,(H,43,50)(H,44,49)
InChIKeyCUHKNRXVACGINY-UHFFFAOYSA-N
MW673.90 g/mol
LogP7.59
Rot. Bonds9

About 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide

3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide (PubChem CID 173082910) has the molecular formula C42H51N5O3 and a molecular weight of 673.90 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide
PubChem CID173082910
Molecular FormulaC42H51N5O3
Molecular Weight673.90 g/mol
Exact Mass673.40
IUPAC Name3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide
SMILESCN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccccc5)CCCC4)cc32)CC1
InChIInChI=1S/C42H51N5O3/c1-45(2)34-22-26-46(27-23-34)37(48)29-47-36-28-32(40(49)44-42(24-12-13-25-42)41(50)43-33-18-10-5-11-19-33)20-21-35(36)38(30-14-6-3-7-15-30)39(47)31-16-8-4-9-17-31/h4-5,8-11,16-21,28,30,34H,3,6-7,12-15,22-27,29H2,1-2H3,(H,43,50)(H,44,49)
InChIKeyCUHKNRXVACGINY-UHFFFAOYSA-N
XLogP7.59
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 59463431
2-[3-cyclohexyl-6-(2-ethylsulfonylacetyl)-2-phenylindol-1-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 58923420
5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 11549364
3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 68505531
3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66931691
(E)-3-[4-[[1-[[3-cyclopentyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-pyridin-2-ylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 10462019
(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11664874
N-benzyl-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 58923431
3-cyclopentyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-phenylindole-6-carboxylic acid
CID 11156284
3-cyclohexyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 11455732
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69441984
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide (CID 173082910) is 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide is CN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccccc5)CCCC4)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide?
The InChIKey is CUHKNRXVACGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O3/c1-45(2)34-22-26-46(27-23-34)37(48)29-47-36-28-32(40(49)44-42(24-12-13-25-42)41(50)43-33-18-10-5-11-19-33)20-21-35(36)38(30-14-6-3-7-15-30)39(47)31-16-8-4-9-17-31/h4-5,8-11,16-21,28,30,34H,3,6-7,12-15,22-27,29H2,1-2H3,(H,43,50)(H,44,49).
What are the key properties of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide?
3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide has a molecular weight of 673.90 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide is sourced from PubChem (CID 173082910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).