(3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one

C32H28ClFN4O2 — CID 163322780

IUPAC(3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
SMILESO=C(c1nc2ccccc2[nH]1)C1C(c2ccc(F)cc2)C2CC3CCCCC3N2[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C32H28ClFN4O2/c33-19-11-14-22-21(16-19)32(31(40)37-22)28(29(39)30-35-23-6-2-3-7-24(23)36-30)27(17-9-12-20(34)13-10-17)26-15-18-5-1-4-8-25(18)38(26)32/h2-3,6-7,9-14,16,18,25-28H,1,4-5,8,15H2,(H,35,36)(H,37,40)/t18?,25?,26?,27?,28?,32-/m1/s1
InChIKeyMNZROVAYLARLQN-FVPCBEQYSA-N
MW555.05 g/mol
LogP6.43
Rot. Bonds3

About (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one

(3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (PubChem CID 163322780) has the molecular formula C32H28ClFN4O2 and a molecular weight of 555.05 g/mol. Its IUPAC name is (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one.

Molecular Properties

Compound Name(3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
PubChem CID163322780
Molecular FormulaC32H28ClFN4O2
Molecular Weight555.05 g/mol
Exact Mass554.19
IUPAC Name(3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
SMILESO=C(c1nc2ccccc2[nH]1)C1C(c2ccc(F)cc2)C2CC3CCCCC3N2[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C32H28ClFN4O2/c33-19-11-14-22-21(16-19)32(31(40)37-22)28(29(39)30-35-23-6-2-3-7-24(23)36-30)27(17-9-12-20(34)13-10-17)26-15-18-5-1-4-8-25(18)38(26)32/h2-3,6-7,9-14,16,18,25-28H,1,4-5,8,15H2,(H,35,36)(H,37,40)/t18?,25?,26?,27?,28?,32-/m1/s1
InChIKeyMNZROVAYLARLQN-FVPCBEQYSA-N
XLogP6.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one?
The IUPAC name of (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (CID 163322780) is (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one.
What is the SMILES notation for (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one?
The canonical SMILES for (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one is O=C(c1nc2ccccc2[nH]1)C1C(c2ccc(F)cc2)C2CC3CCCCC3N2[C@@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one?
The InChIKey is MNZROVAYLARLQN-FVPCBEQYSA-N. The full InChI is InChI=1S/C32H28ClFN4O2/c33-19-11-14-22-21(16-19)32(31(40)37-22)28(29(39)30-35-23-6-2-3-7-24(23)36-30)27(17-9-12-20(34)13-10-17)26-15-18-5-1-4-8-25(18)38(26)32/h2-3,6-7,9-14,16,18,25-28H,1,4-5,8,15H2,(H,35,36)(H,37,40)/t18?,25?,26?,27?,28?,32-/m1/s1.
What are the key properties of (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one?
(3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one has a molecular weight of 555.05 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(1H-benzimidazole-2-carbonyl)-5-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one is sourced from PubChem (CID 163322780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).