5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide

C24H27N3O3 — CID 24890180

IUPAC5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
SMILESCOc1ccc(C)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C24H27N3O3/c1-16-5-8-22(30-4)19(9-16)13-27-20-7-6-17(12-25)10-18(20)11-21(27)23(29)26-14-24(2,3)15-28/h5-11,28H,13-15H2,1-4H3,(H,26,29)
InChIKeyRHSIAFAYCQNOJH-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.63
Rot. Bonds7

About 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide (PubChem CID 24890180) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
PubChem CID24890180
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
SMILESCOc1ccc(C)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C24H27N3O3/c1-16-5-8-22(30-4)19(9-16)13-27-20-7-6-17(12-25)10-18(20)11-21(27)23(29)26-14-24(2,3)15-28/h5-11,28H,13-15H2,1-4H3,(H,26,29)
InChIKeyRHSIAFAYCQNOJH-UHFFFAOYSA-N
XLogP3.63
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205451
5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319553
1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
CID 68551744
5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319669
5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide
CID 72530834
5-cyano-N-(3-methoxypropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205431
6-[(2-methoxy-5-methylphenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143301
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
CID 104848351
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 8955217

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide (CID 24890180) is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide is COc1ccc(C)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21.
What is the InChIKey of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide?
The InChIKey is RHSIAFAYCQNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-5-8-22(30-4)19(9-16)13-27-20-7-6-17(12-25)10-18(20)11-21(27)23(29)26-14-24(2,3)15-28/h5-11,28H,13-15H2,1-4H3,(H,26,29).
What are the key properties of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 24890180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).