1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C29H23ClN2O5 — CID 18867833

IUPAC1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCOCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H23ClN2O5/c1-36-15-7-14-32-27(34)26-24(25(33)20-16-19(30)12-13-23(20)37-26)29(32)21-10-5-6-11-22(21)31(28(29)35)17-18-8-3-2-4-9-18/h2-6,8-13,16H,7,14-15,17H2,1H3
InChIKeyLIGMIESDQFILGK-UHFFFAOYSA-N
MW514.97 g/mol
LogP4.73
Rot. Bonds6

About 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867833) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18867833
Molecular FormulaC29H23ClN2O5
Molecular Weight514.97 g/mol
Exact Mass514.13
IUPAC Name1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCOCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H23ClN2O5/c1-36-15-7-14-32-27(34)26-24(25(33)20-16-19(30)12-13-23(20)37-26)29(32)21-10-5-6-11-22(21)31(28(29)35)17-18-8-3-2-4-9-18/h2-6,8-13,16H,7,14-15,17H2,1H3
InChIKeyLIGMIESDQFILGK-UHFFFAOYSA-N
XLogP4.73
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867833) is 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is LIGMIESDQFILGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5/c1-36-15-7-14-32-27(34)26-24(25(33)20-16-19(30)12-13-23(20)37-26)29(32)21-10-5-6-11-22(21)31(28(29)35)17-18-8-3-2-4-9-18/h2-6,8-13,16H,7,14-15,17H2,1H3.
What are the key properties of 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 514.97 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-chloro-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).