7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C29H21ClN2O4 — CID 18867883

IUPAC7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESC=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C12C(=O)N(Cc1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C29H21ClN2O4/c1-3-14-32-27(34)26-24(25(33)20-15-19(30)12-13-23(20)36-26)29(32)21-6-4-5-7-22(21)31(28(29)35)16-18-10-8-17(2)9-11-18/h3-13,15H,1,14,16H2,2H3
InChIKeyONVNKHWMDJRGSC-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.19
Rot. Bonds4

About 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867883) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18867883
Molecular FormulaC29H21ClN2O4
Molecular Weight496.95 g/mol
Exact Mass496.12
IUPAC Name7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESC=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C12C(=O)N(Cc1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C29H21ClN2O4/c1-3-14-32-27(34)26-24(25(33)20-15-19(30)12-13-23(20)36-26)29(32)21-6-4-5-7-22(21)31(28(29)35)16-18-10-8-17(2)9-11-18/h3-13,15H,1,14,16H2,2H3
InChIKeyONVNKHWMDJRGSC-UHFFFAOYSA-N
XLogP5.19
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867883) is 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C12C(=O)N(Cc1ccc(C)cc1)c1ccccc12.
What is the InChIKey of 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is ONVNKHWMDJRGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O4/c1-3-14-32-27(34)26-24(25(33)20-15-19(30)12-13-23(20)36-26)29(32)21-6-4-5-7-22(21)31(28(29)35)16-18-10-8-17(2)9-11-18/h3-13,15H,1,14,16H2,2H3.
What are the key properties of 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 496.95 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1'-[(4-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).