N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide

C27H30N4O3 — CID 36927302

IUPACN-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1cccc(CN(C)CC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)c1OC
InChIInChI=1S/C27H30N4O3/c1-30(17-19-10-9-15-24(33-2)26(19)34-3)18-25(32)29-27-22(16-28)21-13-7-8-14-23(21)31(27)20-11-5-4-6-12-20/h4-6,9-12,15H,7-8,13-14,17-18H2,1-3H3,(H,29,32)
InChIKeyQSZXLQFDIBCYLF-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.32
Rot. Bonds8

About N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide

N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide (PubChem CID 36927302) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
PubChem CID36927302
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1cccc(CN(C)CC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)c1OC
InChIInChI=1S/C27H30N4O3/c1-30(17-19-10-9-15-24(33-2)26(19)34-3)18-25(32)29-27-22(16-28)21-13-7-8-14-23(21)31(27)20-11-5-4-6-12-20/h4-6,9-12,15H,7-8,13-14,17-18H2,1-3H3,(H,29,32)
InChIKeyQSZXLQFDIBCYLF-UHFFFAOYSA-N
XLogP4.32
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide with MolForge

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Related Compounds

N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 55680231
2-[[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 36951138
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide
CID 31905556
N-(5-chloro-2-cyanophenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2699271
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-thiomorpholin-4-ylacetamide
CID 56524906
N-(4-chloro-2-methylphenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 9196707
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 17437250
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31905935
2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957450
2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 27099090
N-[1-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 36945713
N-(tert-butylcarbamoyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2699241

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide (CID 36927302) is N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide is COc1cccc(CN(C)CC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)c1OC.
What is the InChIKey of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide?
The InChIKey is QSZXLQFDIBCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-30(17-19-10-9-15-24(33-2)26(19)34-3)18-25(32)29-27-22(16-28)21-13-7-8-14-23(21)31(27)20-11-5-4-6-12-20/h4-6,9-12,15H,7-8,13-14,17-18H2,1-3H3,(H,29,32).
What are the key properties of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide?
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide has a molecular weight of 458.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 36927302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).