[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone

C29H31NO2 — CID 19024753

IUPAC[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone
SMILESCc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C29H31NO2/c1-18(2)16-22-10-12-23(13-11-22)21(5)32-28-15-14-24(19(3)20(28)4)29(31)26-17-30-27-9-7-6-8-25(26)27/h6-15,17-18,21,30H,16H2,1-5H3
InChIKeyIPNBGBZWFQYLEP-UHFFFAOYSA-N
MW425.57 g/mol
LogP7.35
Rot. Bonds7

About [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone

[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone (PubChem CID 19024753) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone
PubChem CID19024753
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone
SMILESCc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C29H31NO2/c1-18(2)16-22-10-12-23(13-11-22)21(5)32-28-15-14-24(19(3)20(28)4)29(31)26-17-30-27-9-7-6-8-25(26)27/h6-15,17-18,21,30H,16H2,1-5H3
InChIKeyIPNBGBZWFQYLEP-UHFFFAOYSA-N
XLogP7.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Iptacopan
CID 90467622
Jwh 081
CID 10547208
Jwh 250
CID 44397540
Jwh 302
CID 11493740
2-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole
CID 45272116
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
SR-18
CID 53394099
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
5-Methoxyindole-3-carbaldehyde
CID 82758

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone?
The IUPAC name of [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone (CID 19024753) is [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone.
What is the SMILES notation for [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone?
The canonical SMILES for [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone is Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)c2c[nH]c3ccccc23)c1C.
What is the InChIKey of [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone?
The InChIKey is IPNBGBZWFQYLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-18(2)16-22-10-12-23(13-11-22)21(5)32-28-15-14-24(19(3)20(28)4)29(31)26-17-30-27-9-7-6-8-25(26)27/h6-15,17-18,21,30H,16H2,1-5H3.
What are the key properties of [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone?
[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone has a molecular weight of 425.57 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]phenyl]-(1H-indol-3-yl)methanone is sourced from PubChem (CID 19024753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).