1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide

C28H35N3O2 — CID 23573393

IUPAC1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2CC1CCCCC1
InChIInChI=1S/C28H35N3O2/c1-28(2,3)18-26(32)29-23-14-15-24-21(16-23)17-25(27(33)30-22-12-8-5-9-13-22)31(24)19-20-10-6-4-7-11-20/h5,8-9,12-17,20H,4,6-7,10-11,18-19H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyIDVHPSBHJXIQLO-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.85
Rot. Bonds6

About 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide

1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide (PubChem CID 23573393) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide
PubChem CID23573393
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2CC1CCCCC1
InChIInChI=1S/C28H35N3O2/c1-28(2,3)18-26(32)29-23-14-15-24-21(16-23)17-25(27(33)30-22-12-8-5-9-13-22)31(24)19-20-10-6-4-7-11-20/h5,8-9,12-17,20H,4,6-7,10-11,18-19H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyIDVHPSBHJXIQLO-UHFFFAOYSA-N
XLogP6.85
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide (CID 23573393) is 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
The InChIKey is IDVHPSBHJXIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-28(2,3)18-26(32)29-23-14-15-24-21(16-23)17-25(27(33)30-22-12-8-5-9-13-22)31(24)19-20-10-6-4-7-11-20/h5,8-9,12-17,20H,4,6-7,10-11,18-19H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide?
1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(3,3-dimethylbutanoylamino)-N-phenylindole-2-carboxamide is sourced from PubChem (CID 23573393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).