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

C27H28ClN3O3 — CID 133204995

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H28ClN3O3/c1-17(2)14-29-26(33)18(3)30(15-19-7-4-10-21(28)13-19)24(32)16-31-23-12-6-9-20-8-5-11-22(25(20)23)27(31)34/h4-13,17-18H,14-16H2,1-3H3,(H,29,33)
InChIKeyGJRWDFGQDCBPEO-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.64
Rot. Bonds8

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

2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133204995) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133204995
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H28ClN3O3/c1-17(2)14-29-26(33)18(3)30(15-19-7-4-10-21(28)13-19)24(32)16-31-23-12-6-9-20-8-5-11-22(25(20)23)27(31)34/h4-13,17-18H,14-16H2,1-3H3,(H,29,33)
InChIKeyGJRWDFGQDCBPEO-UHFFFAOYSA-N
XLogP4.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.64
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-methylpropanamide
CID 132611195
2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724461
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720070
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
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
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704655
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
2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132672902

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133204995) is 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)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-(2-methylpropyl)propanamide?
The InChIKey is GJRWDFGQDCBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-17(2)14-29-26(33)18(3)30(15-19-7-4-10-21(28)13-19)24(32)16-31-23-12-6-9-20-8-5-11-22(25(20)23)27(31)34/h4-13,17-18H,14-16H2,1-3H3,(H,29,33).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 477.99 g/mol, XLogP of 4.64, 8 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 133204995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).