2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide

C28H31N3O4 — CID 132943512

IUPAC2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O4/c1-4-23(27(33)29-2)31(18-19-9-5-12-21(17-19)35-3)25(32)15-8-16-30-24-14-7-11-20-10-6-13-22(26(20)24)28(30)34/h5-7,9-14,17,23H,4,8,15-16,18H2,1-3H3,(H,29,33)
InChIKeyCWZMZMNIPAZLBV-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.14
Rot. Bonds10

About 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide

2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide (PubChem CID 132943512) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide
PubChem CID132943512
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O4/c1-4-23(27(33)29-2)31(18-19-9-5-12-21(17-19)35-3)25(32)15-8-16-30-24-14-7-11-20-10-6-13-22(26(20)24)28(30)34/h5-7,9-14,17,23H,4,8,15-16,18H2,1-3H3,(H,29,33)
InChIKeyCWZMZMNIPAZLBV-UHFFFAOYSA-N
XLogP4.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylbutanamide
CID 132673478
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100712250
N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677825
N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549954
N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132625199
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 132947065
N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618554
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651050
N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100690053
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132621076
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide (CID 132943512) is 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide?
The InChIKey is CWZMZMNIPAZLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-23(27(33)29-2)31(18-19-9-5-12-21(17-19)35-3)25(32)15-8-16-30-24-14-7-11-20-10-6-13-22(26(20)24)28(30)34/h5-7,9-14,17,23H,4,8,15-16,18H2,1-3H3,(H,29,33).
What are the key properties of 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide?
2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide has a molecular weight of 473.57 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132943512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).