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

C30H27ClN4O3 — CID 163322961

IUPAC(3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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(c2ccco2)C2CC3CCCCC3N2[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H27ClN4O3/c31-17-11-12-18-21(15-17)34-29(37)30(18)26(27(36)28-32-19-7-2-3-8-20(19)33-28)25(24-10-5-13-38-24)23-14-16-6-1-4-9-22(16)35(23)30/h2-3,5,7-8,10-13,15-16,22-23,25-26H,1,4,6,9,14H2,(H,32,33)(H,34,37)/t16?,22?,23?,25?,26?,30-/m1/s1
InChIKeyDDTRZSTZAAMPII-OGHGYLPISA-N
MW527.02 g/mol
LogP5.89
Rot. Bonds3

About (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (PubChem CID 163322961) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
PubChem CID163322961
Molecular FormulaC30H27ClN4O3
Molecular Weight527.02 g/mol
Exact Mass526.18
IUPAC Name(3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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(c2ccco2)C2CC3CCCCC3N2[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H27ClN4O3/c31-17-11-12-18-21(15-17)34-29(37)30(18)26(27(36)28-32-19-7-2-3-8-20(19)33-28)25(24-10-5-13-38-24)23-14-16-6-1-4-9-22(16)35(23)30/h2-3,5,7-8,10-13,15-16,22-23,25-26H,1,4,6,9,14H2,(H,32,33)(H,34,37)/t16?,22?,23?,25?,26?,30-/m1/s1
InChIKeyDDTRZSTZAAMPII-OGHGYLPISA-N
XLogP5.89
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (CID 163322961) is (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)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(c2ccco2)C2CC3CCCCC3N2[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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 DDTRZSTZAAMPII-OGHGYLPISA-N. The full InChI is InChI=1S/C30H27ClN4O3/c31-17-11-12-18-21(15-17)34-29(37)30(18)26(27(36)28-32-19-7-2-3-8-20(19)33-28)25(24-10-5-13-38-24)23-14-16-6-1-4-9-22(16)35(23)30/h2-3,5,7-8,10-13,15-16,22-23,25-26H,1,4,6,9,14H2,(H,32,33)(H,34,37)/t16?,22?,23?,25?,26?,30-/m1/s1.
What are the key properties of (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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)-6-chloro-3'-(furan-2-yl)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 527.02 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(1H-benzimidazole-2-carbonyl)-6-chloro-3'-(furan-2-yl)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 163322961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).