2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C35H25ClN2O6 — CID 18869844

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2Cl)c2ccccc21)N(Cc1ccc2c(c1)OCO2)C3=O
InChIInChI=1S/C35H25ClN2O6/c1-19-13-23-28(14-20(19)2)44-32-30(31(23)39)35(38(33(32)40)16-21-11-12-27-29(15-21)43-18-42-27)24-8-4-6-10-26(24)37(34(35)41)17-22-7-3-5-9-25(22)36/h3-15H,16-18H2,1-2H3
InChIKeyYHNAQVGWSDDSSY-UHFFFAOYSA-N
MW605.05 g/mol
LogP6.24
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869844) has the molecular formula C35H25ClN2O6 and a molecular weight of 605.05 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18869844
Molecular FormulaC35H25ClN2O6
Molecular Weight605.05 g/mol
Exact Mass604.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2Cl)c2ccccc21)N(Cc1ccc2c(c1)OCO2)C3=O
InChIInChI=1S/C35H25ClN2O6/c1-19-13-23-28(14-20(19)2)44-32-30(31(23)39)35(38(33(32)40)16-21-11-12-27-29(15-21)43-18-42-27)24-8-4-6-10-26(24)37(34(35)41)17-22-7-3-5-9-25(22)36/h3-15H,16-18H2,1-2H3
InChIKeyYHNAQVGWSDDSSY-UHFFFAOYSA-N
XLogP6.24
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869844) is 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2Cl)c2ccccc21)N(Cc1ccc2c(c1)OCO2)C3=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is YHNAQVGWSDDSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClN2O6/c1-19-13-23-28(14-20(19)2)44-32-30(31(23)39)35(38(33(32)40)16-21-11-12-27-29(15-21)43-18-42-27)24-8-4-6-10-26(24)37(34(35)41)17-22-7-3-5-9-25(22)36/h3-15H,16-18H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 605.05 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1'-[(2-chlorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).