N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

C27H25N3O2 — CID 45490449

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H25N3O2/c1-30-25(18-9-3-2-4-10-18)24(21-12-5-6-13-22(21)27(30)32)26(31)28-16-15-19-17-29-23-14-8-7-11-20(19)23/h2-14,17,24-25,29H,15-16H2,1H3,(H,28,31)
InChIKeyZZLUIIQVQDYYEW-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.44
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 45490449) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID45490449
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H25N3O2/c1-30-25(18-9-3-2-4-10-18)24(21-12-5-6-13-22(21)27(30)32)26(31)28-16-15-19-17-29-23-14-8-7-11-20(19)23/h2-14,17,24-25,29H,15-16H2,1H3,(H,28,31)
InChIKeyZZLUIIQVQDYYEW-UHFFFAOYSA-N
XLogP4.44
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167
(4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313502
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667
3-(1H-indol-3-yl)-2-methyl-N-(2-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999642
(2R,3R)-1-benzyl-N-[2-(1H-indol-3-yl)ethyl]-6-oxo-2-phenylpiperidine-3-carboxamide
CID 101404404
1-N-benzyl-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109134996
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791887
(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51720497
N-(1H-indol-6-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45495768
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146152

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 45490449) is N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZZLUIIQVQDYYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-30-25(18-9-3-2-4-10-18)24(21-12-5-6-13-22(21)27(30)32)26(31)28-16-15-19-17-29-23-14-8-7-11-20(19)23/h2-14,17,24-25,29H,15-16H2,1H3,(H,28,31).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 45490449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).