N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C27H30N2O3 — CID 132668944

IUPACN-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C27H30N2O3/c1-18(2)17-23(19-12-14-21(32-3)15-13-19)28-25(30)11-6-16-29-24-10-5-8-20-7-4-9-22(26(20)24)27(29)31/h4-5,7-10,12-15,18,23H,6,11,16-17H2,1-3H3,(H,28,30)
InChIKeyNWNKDRLORCGMCE-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.49
Rot. Bonds9

About N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132668944) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
PubChem CID132668944
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C27H30N2O3/c1-18(2)17-23(19-12-14-21(32-3)15-13-19)28-25(30)11-6-16-29-24-10-5-8-20-7-4-9-22(26(20)24)27(29)31/h4-5,7-10,12-15,18,23H,6,11,16-17H2,1-3H3,(H,28,30)
InChIKeyNWNKDRLORCGMCE-UHFFFAOYSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methoxyphenoxy)propan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132665568
4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491
N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719890
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42987393
1-[2-(4-methoxyphenoxy)ethyl]benzo[cd]indol-2-one
CID 7894088
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132947465
5-(2-oxobenzo[cd]indol-1-yl)pentanehydrazide
CID 63578287
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
2-(2-oxobenzo[cd]indol-1-yl)-N-[(1R)-1-phenylpropyl]acetamide
CID 94027165
N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677825

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132668944) is N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is COc1ccc(C(CC(C)C)NC(=O)CCCN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The InChIKey is NWNKDRLORCGMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-18(2)17-23(19-12-14-21(32-3)15-13-19)28-25(30)11-6-16-29-24-10-5-8-20-7-4-9-22(26(20)24)27(29)31/h4-5,7-10,12-15,18,23H,6,11,16-17H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 430.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132668944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).