2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide

C24H22ClN3O3 — CID 132611195

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C24H22ClN3O3/c1-15(23(30)26-2)27(13-16-6-3-9-18(25)12-16)21(29)14-28-20-11-5-8-17-7-4-10-19(22(17)20)24(28)31/h3-12,15H,13-14H2,1-2H3,(H,26,30)
InChIKeyXAUIMKMRHGVDPC-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.62
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide (PubChem CID 132611195) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
PubChem CID132611195
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C24H22ClN3O3/c1-15(23(30)26-2)27(13-16-6-3-9-18(25)12-16)21(29)14-28-20-11-5-8-17-7-4-10-19(22(17)20)24(28)31/h3-12,15H,13-14H2,1-2H3,(H,26,30)
InChIKeyXAUIMKMRHGVDPC-UHFFFAOYSA-N
XLogP3.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554651
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204995
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
CID 132943303
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704655
N-methyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132664851
2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194646
N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201446
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132676540
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100587280
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132679756
(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide
CID 100568919

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide (CID 132611195) is 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
The InChIKey is XAUIMKMRHGVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-15(23(30)26-2)27(13-16-6-3-9-18(25)12-16)21(29)14-28-20-11-5-8-17-7-4-10-19(22(17)20)24(28)31/h3-12,15H,13-14H2,1-2H3,(H,26,30).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide has a molecular weight of 435.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132611195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).