N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide

C31H21ClF3N5O3 — CID 142653598

About N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide

N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide (PubChem CID 142653598) has the molecular formula C31H21ClF3N5O3 and a molecular weight of 603.99 g/mol. Its IUPAC name is N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide
• PubChem CID: 142653598
• Molecular Formula: C31H21ClF3N5O3
• Molecular Weight: 603.99 g/mol
• Exact Mass: 603.13
• IUPAC Name: N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide
• SMILES: O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(F)(F)F)cc43)cc2c1)c1cnc2ccccc2c1
• InChI: InChI=1S/C31H21ClF3N5O3/c32-12-18-14-40(24-11-25(41)28-20(27(18)24)10-26(39-28)31(33,34)35)30(43)23-9-16-8-19(5-6-22(16)38-23)37-29(42)17-7-15-3-1-2-4-21(15)36-13-17/h1-11,13,18,38-39,41H,12,14H2,(H,37,42)
• InChIKey: XTIHMEAYBIFUHZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 114.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide?

The IUPAC name of N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide (CID 142653598) is N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide.

What is the SMILES notation for N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide?

The canonical SMILES for N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide is O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(F)(F)F)cc43)cc2c1)c1cnc2ccccc2c1.

What is the InChIKey of N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide?

The InChIKey is XTIHMEAYBIFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3N5O3/c32-12-18-14-40(24-11-25(41)28-20(27(18)24)10-26(39-28)31(33,34)35)30(43)23-9-16-8-19(5-6-22(16)38-23)37-29(42)17-7-15-3-1-2-4-21(15)36-13-17/h1-11,13,18,38-39,41H,12,14H2,(H,37,42).

What are the key properties of N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide?

N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide has a molecular weight of 603.99 g/mol, XLogP of 7.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]quinoline-3-carboxamide is sourced from PubChem (CID 142653598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).