(1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H26ClNO6S — CID 100867307

IUPAC(1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
InChIInChI=1S/C34H26ClNO6S/c1-40-24-14-12-22(30(41-2)31(24)42-3)27-28(29(37)25-9-6-16-43-25)36-23-13-11-19(35)17-18(23)10-15-26(36)34(27)32(38)20-7-4-5-8-21(20)33(34)39/h4-17,26-28H,1-3H3/t26-,27+,28+/m0/s1
InChIKeyVPDQNANIRNNXRR-UPRLRBBYSA-N
MW612.10 g/mol
LogP6.74
Rot. Bonds6

About (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100867307) has the molecular formula C34H26ClNO6S and a molecular weight of 612.10 g/mol. Its IUPAC name is (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
PubChem CID100867307
Molecular FormulaC34H26ClNO6S
Molecular Weight612.10 g/mol
Exact Mass611.12
IUPAC Name(1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
InChIInChI=1S/C34H26ClNO6S/c1-40-24-14-12-22(30(41-2)31(24)42-3)27-28(29(37)25-9-6-16-43-25)36-23-13-11-19(35)17-18(23)10-15-26(36)34(27)32(38)20-7-4-5-8-21(20)33(34)39/h4-17,26-28H,1-3H3/t26-,27+,28+/m0/s1
InChIKeyVPDQNANIRNNXRR-UPRLRBBYSA-N
XLogP6.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.10
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4872622
(1R,2R,3aR)-7-chloro-2-(2,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6565096
(1R,2R,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98184428
(1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100905254
(1R,2R,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98179322
(1R,2S,3aR)-2-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98453058
(1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98177001
(1R,2R,3aR)-1-benzoyl-7-chloro-2-(2,3-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6565128
(1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98456182
(1S,2R,3aR)-7-chloro-2-(4-fluorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6588949
(1S,2R,3aR)-7-chloro-2-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98327441
(1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100876773

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The IUPAC name of (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100867307) is (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.
What is the SMILES notation for (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The canonical SMILES for (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC.
What is the InChIKey of (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The InChIKey is VPDQNANIRNNXRR-UPRLRBBYSA-N. The full InChI is InChI=1S/C34H26ClNO6S/c1-40-24-14-12-22(30(41-2)31(24)42-3)27-28(29(37)25-9-6-16-43-25)36-23-13-11-19(35)17-18(23)10-15-26(36)34(27)32(38)20-7-4-5-8-21(20)33(34)39/h4-17,26-28H,1-3H3/t26-,27+,28+/m0/s1.
What are the key properties of (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
(1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 612.10 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS)-7-chloro-1-(thiophene-2-carbonyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100867307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).