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

C33H32N2O5 — CID 18869654

IUPAC1'-benzyl-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(Cc2ccccc2)c2ccccc21)N(CCCOC(C)C)C3=O
InChIInChI=1S/C33H32N2O5/c1-20(2)39-16-10-15-35-31(37)30-28(29(36)24-17-21(3)22(4)18-27(24)40-30)33(35)25-13-8-9-14-26(25)34(32(33)38)19-23-11-6-5-7-12-23/h5-9,11-14,17-18,20H,10,15-16,19H2,1-4H3
InChIKeyRKXADVAFFVOMOE-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.47
Rot. Bonds7

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

1'-benzyl-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869654) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1'-benzyl-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'-benzyl-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18869654
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name1'-benzyl-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(Cc2ccccc2)c2ccccc21)N(CCCOC(C)C)C3=O
InChIInChI=1S/C33H32N2O5/c1-20(2)39-16-10-15-35-31(37)30-28(29(36)24-17-21(3)22(4)18-27(24)40-30)33(35)25-13-8-9-14-26(25)34(32(33)38)19-23-11-6-5-7-12-23/h5-9,11-14,17-18,20H,10,15-16,19H2,1-4H3
InChIKeyRKXADVAFFVOMOE-UHFFFAOYSA-N
XLogP5.47
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.47
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-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'-benzyl-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869654) is 1'-benzyl-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'-benzyl-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'-benzyl-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(Cc2ccccc2)c2ccccc21)N(CCCOC(C)C)C3=O.
What is the InChIKey of 1'-benzyl-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is RKXADVAFFVOMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-20(2)39-16-10-15-35-31(37)30-28(29(36)24-17-21(3)22(4)18-27(24)40-30)33(35)25-13-8-9-14-26(25)34(32(33)38)19-23-11-6-5-7-12-23/h5-9,11-14,17-18,20H,10,15-16,19H2,1-4H3.
What are the key properties of 1'-benzyl-6,7-dimethyl-2-(3-propan-2-yloxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
1'-benzyl-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 536.63 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-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 18869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).