N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide

C21H19N3O3 — CID 78149801

IUPACN-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide
SMILESCOc1cccc2c1ccn2CCNC(=O)C1C=NC(=O)c2ccccc21
InChIInChI=1S/C21H19N3O3/c1-27-19-8-4-7-18-16(19)9-11-24(18)12-10-22-21(26)17-13-23-20(25)15-6-3-2-5-14(15)17/h2-9,11,13,17H,10,12H2,1H3,(H,22,26)
InChIKeyNCOGHCRBNOUJOQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.77
Rot. Bonds5

About N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide

N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide (PubChem CID 78149801) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide
PubChem CID78149801
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide
SMILESCOc1cccc2c1ccn2CCNC(=O)C1C=NC(=O)c2ccccc21
InChIInChI=1S/C21H19N3O3/c1-27-19-8-4-7-18-16(19)9-11-24(18)12-10-22-21(26)17-13-23-20(25)15-6-3-2-5-14(15)17/h2-9,11,13,17H,10,12H2,1H3,(H,22,26)
InChIKeyNCOGHCRBNOUJOQ-UHFFFAOYSA-N
XLogP2.77
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-methoxyindol-1-yl)butanoate
CID 83163082
methyl 3-(4-methoxyindol-1-yl)propanoate
CID 83162468
N-[2-(4-methoxyindol-1-yl)ethyl]-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide
CID 110205311
N-[2-(4-methoxyindol-1-yl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 71705067
N-[2-(4-methoxyindol-1-yl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 136867017
N-[2-(4-methoxyindol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide
CID 91638636
4-(4-methoxyindol-1-yl)butanoic acid
CID 83162861
N-[2-(4-methoxyindol-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 56698870
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-methoxyindol-1-yl)ethyl]propanamide
CID 71710011
5,6-dimethoxy-N-[2-(4-methoxyindol-1-yl)ethyl]-1H-indole-2-carboxamide
CID 71825514
(2S)-N-[2-(4-methoxyindol-1-yl)ethyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 71829507
3-(4-methoxyindol-1-yl)-1-phenylpropan-1-one
CID 116691996

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide (CID 78149801) is N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide is COc1cccc2c1ccn2CCNC(=O)C1C=NC(=O)c2ccccc21.
What is the InChIKey of N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide?
The InChIKey is NCOGHCRBNOUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-19-8-4-7-18-16(19)9-11-24(18)12-10-22-21(26)17-13-23-20(25)15-6-3-2-5-14(15)17/h2-9,11,13,17H,10,12H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide?
N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 78149801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).