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

C33H28ClF3N4O2 — CID 163184721

IUPAC(3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc2)C2CC3CCCC[C@H]3N2[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C33H28ClF3N4O2/c34-20-13-14-21-24(16-20)40-31(43)32(21)28(29(42)30-38-22-6-2-3-7-23(22)39-30)27(17-9-11-19(12-10-17)33(35,36)37)26-15-18-5-1-4-8-25(18)41(26)32/h2-3,6-7,9-14,16,18,25-28H,1,4-5,8,15H2,(H,38,39)(H,40,43)/t18?,25-,26?,27?,28?,32-/m1/s1
InChIKeyATMOVBBZMSPLQM-VXAGAETISA-N
MW605.06 g/mol
LogP7.31
Rot. Bonds3

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

(3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (PubChem CID 163184721) has the molecular formula C33H28ClF3N4O2 and a molecular weight of 605.06 g/mol. Its IUPAC name is (3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
PubChem CID163184721
Molecular FormulaC33H28ClF3N4O2
Molecular Weight605.06 g/mol
Exact Mass604.19
IUPAC Name(3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc2)C2CC3CCCC[C@H]3N2[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C33H28ClF3N4O2/c34-20-13-14-21-24(16-20)40-31(43)32(21)28(29(42)30-38-22-6-2-3-7-23(22)39-30)27(17-9-11-19(12-10-17)33(35,36)37)26-15-18-5-1-4-8-25(18)41(26)32/h2-3,6-7,9-14,16,18,25-28H,1,4-5,8,15H2,(H,38,39)(H,40,43)/t18?,25-,26?,27?,28?,32-/m1/s1
InChIKeyATMOVBBZMSPLQM-VXAGAETISA-N
XLogP7.31
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.06
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (CID 163184721) is (3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc2)C2CC3CCCC[C@H]3N2[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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 ATMOVBBZMSPLQM-VXAGAETISA-N. The full InChI is InChI=1S/C33H28ClF3N4O2/c34-20-13-14-21-24(16-20)40-31(43)32(21)28(29(42)30-38-22-6-2-3-7-23(22)39-30)27(17-9-11-19(12-10-17)33(35,36)37)26-15-18-5-1-4-8-25(18)41(26)32/h2-3,6-7,9-14,16,18,25-28H,1,4-5,8,15H2,(H,38,39)(H,40,43)/t18?,25-,26?,27?,28?,32-/m1/s1.
What are the key properties of (3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one?
(3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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 605.06 g/mol, XLogP of 7.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8'aR)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-[4-(trifluoromethyl)phenyl]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 163184721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).