2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C31H28N2O5 — CID 18869928

IUPAC2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cccc(CN2C(=O)C3(c4ccccc42)c2c(oc4cc(C)c(C)cc4c2=O)C(=O)N3CCCO)c1
InChIInChI=1S/C31H28N2O5/c1-18-8-6-9-21(14-18)17-32-24-11-5-4-10-23(24)31(30(32)37)26-27(35)22-15-19(2)20(3)16-25(22)38-28(26)29(36)33(31)12-7-13-34/h4-6,8-11,14-16,34H,7,12-13,17H2,1-3H3
InChIKeyVYSJGOZDRGQDPE-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.35
Rot. Bonds5

About 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869928) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18869928
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1cccc(CN2C(=O)C3(c4ccccc42)c2c(oc4cc(C)c(C)cc4c2=O)C(=O)N3CCCO)c1
InChIInChI=1S/C31H28N2O5/c1-18-8-6-9-21(14-18)17-32-24-11-5-4-10-23(24)31(30(32)37)26-27(35)22-15-19(2)20(3)16-25(22)38-28(26)29(36)33(31)12-7-13-34/h4-6,8-11,14-16,34H,7,12-13,17H2,1-3H3
InChIKeyVYSJGOZDRGQDPE-UHFFFAOYSA-N
XLogP4.35
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxypropyl)-7-methyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869420
6,7-dimethyl-1'-[(3-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869929
(1R)-2-(3-hydroxypropyl)-1',6,7-trimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40643340
7-methyl-1'-[(3-methylphenyl)methyl]-2-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869422
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
1'-benzyl-2-butyl-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868824
2-butyl-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868869
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
(1S)-6,7-dimethyl-2-(2-phenylethyl)-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 27309202
7-methyl-1'-[(3-methylphenyl)methyl]-2-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869421
(1S)-1'-ethyl-2-(3-methoxypropyl)-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 41068067
6,7-dimethyl-2-[(4-methylphenyl)methyl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18869581

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869928) is 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cccc(CN2C(=O)C3(c4ccccc42)c2c(oc4cc(C)c(C)cc4c2=O)C(=O)N3CCCO)c1.
What is the InChIKey of 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is VYSJGOZDRGQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-18-8-6-9-21(14-18)17-32-24-11-5-4-10-23(24)31(30(32)37)26-27(35)22-15-19(2)20(3)16-25(22)38-28(26)29(36)33(31)12-7-13-34/h4-6,8-11,14-16,34H,7,12-13,17H2,1-3H3.
What are the key properties of 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 508.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-6,7-dimethyl-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).