N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide

C28H26ClN7O5 — CID 130464700

About N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 130464700) has the molecular formula C28H26ClN7O5 and a molecular weight of 576.01 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
• PubChem CID: 130464700
• Molecular Formula: C28H26ClN7O5
• Molecular Weight: 576.01 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
• SMILES: COCCn1cc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(OC)c54)cn3c2)nn1
• InChI: InChI=1S/C28H26ClN7O5/c1-40-9-8-35-15-19(32-33-35)27(38)30-17-6-7-24-31-20(14-34(24)13-17)28(39)36-12-16(11-29)25-21(36)10-22(37)18-4-3-5-23(41-2)26(18)25/h3-7,10,13-16,37H,8-9,11-12H2,1-2H3,(H,30,38)/t16-/m1/s1
• InChIKey: XFEYMKSMKZSKNP-MRXNPFEDSA-N
• XLogP: 3.67
• TPSA: 136.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide (CID 130464700) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide.

What is the SMILES notation for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide is COCCn1cc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(OC)c54)cn3c2)nn1.

What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

The InChIKey is XFEYMKSMKZSKNP-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26ClN7O5/c1-40-9-8-35-15-19(32-33-35)27(38)30-17-6-7-24-31-20(14-34(24)13-17)28(39)36-12-16(11-29)25-21(36)10-22(37)18-4-3-5-23(41-2)26(18)25/h3-7,10,13-16,37H,8-9,11-12H2,1-2H3,(H,30,38)/t16-/m1/s1.

What are the key properties of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide?

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 576.01 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 130464700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).