3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one

C23H26N2O2 — CID 4573349

IUPAC3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCCOC(C)C
InChIInChI=1S/C23H26N2O2/c1-15(2)27-14-8-13-25-22(17-9-4-5-10-18(17)23(25)26)21-16(3)24-20-12-7-6-11-19(20)21/h4-7,9-12,15,22,24H,8,13-14H2,1-3H3
InChIKeyURWQWBRPIXZTHC-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.84
Rot. Bonds6

About 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one

3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one (PubChem CID 4573349) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
PubChem CID4573349
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCCOC(C)C
InChIInChI=1S/C23H26N2O2/c1-15(2)27-14-8-13-25-22(17-9-4-5-10-18(17)23(25)26)21-16(3)24-20-12-7-6-11-19(20)21/h4-7,9-12,15,22,24H,8,13-14H2,1-3H3
InChIKeyURWQWBRPIXZTHC-UHFFFAOYSA-N
XLogP4.84
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 7324111
(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 41031684
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
N-(2-methoxyethyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4571765
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
CID 7325251
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108610128
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one (CID 4573349) is 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one is Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCCOC(C)C.
What is the InChIKey of 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The InChIKey is URWQWBRPIXZTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-15(2)27-14-8-13-25-22(17-9-4-5-10-18(17)23(25)26)21-16(3)24-20-12-7-6-11-19(20)21/h4-7,9-12,15,22,24H,8,13-14H2,1-3H3.
What are the key properties of 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 4573349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).