(2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one

C40H34ClN5O4 — CID 177378897

IUPAC(2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@H]2CC3CCCCC3N2[C@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C40H34ClN5O4/c41-27-17-20-32-31(22-27)40(39(48)42-32)36(38(47)25-15-18-29(19-16-25)46(49)50)35(34-21-26-11-7-8-14-33(26)45(34)40)30-23-44(28-12-5-2-6-13-28)43-37(30)24-9-3-1-4-10-24/h1-6,9-10,12-13,15-20,22-23,26,33-36H,7-8,11,14,21H2,(H,42,48)/t26?,33?,34-,35+,36+,40-/m0/s1
InChIKeyCQRIAAFLHSDGDT-JYHDLQBJSA-N
MW684.20 g/mol
LogP8.18
Rot. Bonds6

About (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one

(2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (PubChem CID 177378897) has the molecular formula C40H34ClN5O4 and a molecular weight of 684.20 g/mol. Its IUPAC name is (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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(2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
PubChem CID177378897
Molecular FormulaC40H34ClN5O4
Molecular Weight684.20 g/mol
Exact Mass683.23
IUPAC Name(2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@H]2CC3CCCCC3N2[C@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C40H34ClN5O4/c41-27-17-20-32-31(22-27)40(39(48)42-32)36(38(47)25-15-18-29(19-16-25)46(49)50)35(34-21-26-11-7-8-14-33(26)45(34)40)30-23-44(28-12-5-2-6-13-28)43-37(30)24-9-3-1-4-10-24/h1-6,9-10,12-13,15-20,22-23,26,33-36H,7-8,11,14,21H2,(H,42,48)/t26?,33?,34-,35+,36+,40-/m0/s1
InChIKeyCQRIAAFLHSDGDT-JYHDLQBJSA-N
XLogP8.18
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.20
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one (CID 177378897) is (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@H]2CC3CCCCC3N2[C@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 CQRIAAFLHSDGDT-JYHDLQBJSA-N. The full InChI is InChI=1S/C40H34ClN5O4/c41-27-17-20-32-31(22-27)40(39(48)42-32)36(38(47)25-15-18-29(19-16-25)46(49)50)35(34-21-26-11-7-8-14-33(26)45(34)40)30-23-44(28-12-5-2-6-13-28)43-37(30)24-9-3-1-4-10-24/h1-6,9-10,12-13,15-20,22-23,26,33-36H,7-8,11,14,21H2,(H,42,48)/t26?,33?,34-,35+,36+,40-/m0/s1.
What are the key properties of (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-2,3,3a,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole]-2-one?
(2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 684.20 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,3'R,3'aS)-5-chloro-3'-(1,3-diphenylpyrazol-4-yl)-2'-(4-nitrobenzoyl)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 177378897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).