(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

C29H29Cl2N3O3 — CID 100504147

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 100504147) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• PubChem CID: 100504147
• Molecular Formula: C29H29Cl2N3O3
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.16
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• SMILES: C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C29H29Cl2N3O3/c1-18(28(36)32-20-10-3-2-4-11-20)33(16-22-23(30)13-7-14-24(22)31)26(35)17-34-25-15-6-9-19-8-5-12-21(27(19)25)29(34)37/h5-9,12-15,18,20H,2-4,10-11,16-17H2,1H3,(H,32,36)/t18-/m0/s1
• InChIKey: JUVQOZGSQGOVIS-SFHVURJKSA-N
• XLogP: 5.97
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 100504147) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The InChIKey is JUVQOZGSQGOVIS-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-18(28(36)32-20-10-3-2-4-11-20)33(16-22-23(30)13-7-14-24(22)31)26(35)17-34-25-15-6-9-19-8-5-12-21(27(19)25)29(34)37/h5-9,12-15,18,20H,2-4,10-11,16-17H2,1H3,(H,32,36)/t18-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 538.48 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 100504147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).