1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C33H31FN2O5 — CID 18869744

IUPAC1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccc(F)cc2)c2ccccc21)N(CCCOC(C)C)C3=O
InChIInChI=1S/C33H31FN2O5/c1-19(2)40-15-7-14-36-31(38)30-28(29(37)24-16-20(3)21(4)17-27(24)41-30)33(36)25-8-5-6-9-26(25)35(32(33)39)18-22-10-12-23(34)13-11-22/h5-6,8-13,16-17,19H,7,14-15,18H2,1-4H3
InChIKeyJKZBQUDGUBVXMQ-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.61
Rot. Bonds7

About 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869744) has the molecular formula C33H31FN2O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18869744
Molecular FormulaC33H31FN2O5
Molecular Weight554.62 g/mol
Exact Mass554.22
IUPAC Name1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccc(F)cc2)c2ccccc21)N(CCCOC(C)C)C3=O
InChIInChI=1S/C33H31FN2O5/c1-19(2)40-15-7-14-36-31(38)30-28(29(37)24-16-20(3)21(4)17-27(24)41-30)33(36)25-8-5-6-9-26(25)35(32(33)39)18-22-10-12-23(34)13-11-22/h5-6,8-13,16-17,19H,7,14-15,18H2,1-4H3
InChIKeyJKZBQUDGUBVXMQ-UHFFFAOYSA-N
XLogP5.61
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.61
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'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869744) is 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccc(F)cc2)c2ccccc21)N(CCCOC(C)C)C3=O.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is JKZBQUDGUBVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O5/c1-19(2)40-15-7-14-36-31(38)30-28(29(37)24-16-20(3)21(4)17-27(24)41-30)33(36)25-8-5-6-9-26(25)35(32(33)39)18-22-10-12-23(34)13-11-22/h5-6,8-13,16-17,19H,7,14-15,18H2,1-4H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 554.62 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).