N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide

C₂₆H₂₂ClN₇O₃ — CID 163413609

About N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide (PubChem CID 163413609) has the molecular formula C₂₆H₂₂ClN₇O₃ and a molecular weight of 515.96 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide
• PubChem CID: 163413609
• Molecular Formula: C₂₆H₂₂ClN₇O₃
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide
• SMILES: CCn1cc(C(=O)Nc2cnc3[nH]c(C(=O)N4CC(CCl)c5c4cc(O)c4ccccc54)cc3c2)nn1
• InChI: InChI=1S/C26H22ClN7O3/c1-2-33-13-20(31-32-33)25(36)29-16-7-14-8-19(30-24(14)28-11-16)26(37)34-12-15(10-27)23-18-6-4-3-5-17(18)22(35)9-21(23)34/h3-9,11,13,15,35H,2,10,12H2,1H3,(H,28,30)(H,29,36)
• InChIKey: ACOBAOASJFZFOW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide?

The IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide (CID 163413609) is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide.

What is the SMILES notation for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide?

The canonical SMILES for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide is CCn1cc(C(=O)Nc2cnc3[nH]c(C(=O)N4CC(CCl)c5c4cc(O)c4ccccc54)cc3c2)nn1.

What is the InChIKey of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide?

The InChIKey is ACOBAOASJFZFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O3/c1-2-33-13-20(31-32-33)25(36)29-16-7-14-8-19(30-24(14)28-11-16)26(37)34-12-15(10-27)23-18-6-4-3-5-17(18)22(35)9-21(23)34/h3-9,11,13,15,35H,2,10,12H2,1H3,(H,28,30)(H,29,36).

What are the key properties of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide?

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide has a molecular weight of 515.96 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide is sourced from PubChem (CID 163413609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163413609 — identifiers, structure, computed properties (public domain)

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