N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide

C31H27ClN4O4 — CID 174267160

About N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide

N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide (PubChem CID 174267160) has the molecular formula C31H27ClN4O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide
• PubChem CID: 174267160
• Molecular Formula: C31H27ClN4O4
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide
• SMILES: CCOc1cc2c(c3c(C)cccc13)[C@H](CCl)CN2C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C31H27ClN4O4/c1-3-40-26-13-25-29(28-18(2)5-4-6-23(26)28)20(14-32)15-36(25)31(39)24-17-35-16-21(9-12-27(35)34-24)33-30(38)19-7-10-22(37)11-8-19/h4-13,16-17,20,37H,3,14-15H2,1-2H3,(H,33,38)/t20-/m1/s1
• InChIKey: XIIUIIANWUKSQT-HXUWFJFHSA-N
• XLogP: 6.14
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide?

The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide (CID 174267160) is N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide.

What is the SMILES notation for N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide?

The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide is CCOc1cc2c(c3c(C)cccc13)[C@H](CCl)CN2C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide?

The InChIKey is XIIUIIANWUKSQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H27ClN4O4/c1-3-40-26-13-25-29(28-18(2)5-4-6-23(26)28)20(14-32)15-36(25)31(39)24-17-35-16-21(9-12-27(35)34-24)33-30(38)19-7-10-22(37)11-8-19/h4-13,16-17,20,37H,3,14-15H2,1-2H3,(H,33,38)/t20-/m1/s1.

What are the key properties of N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide?

N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide has a molecular weight of 555.03 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-(chloromethyl)-5-ethoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide is sourced from PubChem (CID 174267160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).