N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C29H32ClN3O3 — CID 132727228

IUPACN-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C29H32ClN3O3/c1-19(2)17-31-28(35)20(3)33(18-22-9-4-5-13-24(22)30)26(34)15-8-16-32-25-14-7-11-21-10-6-12-23(27(21)25)29(32)36/h4-7,9-14,19-20H,8,15-18H2,1-3H3,(H,31,35)
InChIKeyODYWLKDQDKDHRM-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.42
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132727228) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
PubChem CID132727228
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C29H32ClN3O3/c1-19(2)17-31-28(35)20(3)33(18-22-9-4-5-13-24(22)30)26(34)15-8-16-32-25-14-7-11-21-10-6-12-23(27(21)25)29(32)36/h4-7,9-14,19-20H,8,15-18H2,1-3H3,(H,31,35)
InChIKeyODYWLKDQDKDHRM-UHFFFAOYSA-N
XLogP5.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724461
2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 132680834
2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626332
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132672904
N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132675518
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100582238
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132629701
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132675636
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646079
N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678788
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132676540
N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201446

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132727228) is N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CC(C)CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The InChIKey is ODYWLKDQDKDHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-19(2)17-31-28(35)20(3)33(18-22-9-4-5-13-24(22)30)26(34)15-8-16-32-25-14-7-11-21-10-6-12-23(27(21)25)29(32)36/h4-7,9-14,19-20H,8,15-18H2,1-3H3,(H,31,35).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 506.05 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132727228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).