6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one

C21H22N2O — CID 42600402

IUPAC6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESCCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2
InChIInChI=1S/C21H22N2O/c1-3-4-5-15-6-7-17-14-23(21(24)19(17)12-15)18-8-9-20-16(13-18)10-11-22(20)2/h6-13H,3-5,14H2,1-2H3
InChIKeyKUMUXPHHQQYODN-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.68
Rot. Bonds4

About 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one

6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one (PubChem CID 42600402) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one
PubChem CID42600402
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESCCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2
InChIInChI=1S/C21H22N2O/c1-3-4-5-15-6-7-17-14-23(21(24)19(17)12-15)18-8-9-20-16(13-18)10-11-22(20)2/h6-13H,3-5,14H2,1-2H3
InChIKeyKUMUXPHHQQYODN-UHFFFAOYSA-N
XLogP4.68
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one (CID 42600402) is 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one is CCCCc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.
What is the InChIKey of 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The InChIKey is KUMUXPHHQQYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-3-4-5-15-6-7-17-14-23(21(24)19(17)12-15)18-8-9-20-16(13-18)10-11-22(20)2/h6-13H,3-5,14H2,1-2H3.
What are the key properties of 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one has a molecular weight of 318.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 42600402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).