2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one

C27H23NO3 — CID 163107273

IUPAC2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one
SMILESCOc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccccc2C)C=CC3=O)c1CO
InChIInChI=1S/C27H23NO3/c1-16-13-18-11-12-23(30)26-25(18)22(14-16)28(21-9-5-4-7-17(21)2)27(26)19-8-6-10-24(31-3)20(19)15-29/h4-14,29H,15H2,1-3H3
InChIKeyATLMVUROXWDRLK-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.62
Rot. Bonds4

About 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one

2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one (PubChem CID 163107273) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one
PubChem CID163107273
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one
SMILESCOc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccccc2C)C=CC3=O)c1CO
InChIInChI=1S/C27H23NO3/c1-16-13-18-11-12-23(30)26-25(18)22(14-16)28(21-9-5-4-7-17(21)2)27(26)19-8-6-10-24(31-3)20(19)15-29/h4-14,29H,15H2,1-3H3
InChIKeyATLMVUROXWDRLK-UHFFFAOYSA-N
XLogP5.62
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one
CID 169492711
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558
5-methoxy-1-methyl-3-(2-methylphenyl)quinazoline-2,4-dione
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8-methoxy-3-(2-methylphenyl)-1H-quinazoline-2,4-dione
CID 117261966
(2-methoxy-6-thiophen-3-ylphenyl)methanol
CID 172650507
[6-methoxy-1-(2-methylphenyl)-2-trimethylsilylpyrrolo[3,2-c]quinolin-3-yl]methanol
CID 100966751
[5-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131867266
2-(2-methoxy-6-methylphenyl)ethanol
CID 15742838
10-(2-methoxyphenyl)-1-azatricyclo[6.1.1.02,7]deca-2,4,6,8(10)-tetraen-9-one
CID 67595885
3-methoxy-2-(2-methylphenyl)phenol
CID 122691974
2-(2-methoxy-6-methylphenyl)isoindole-1,3-dione
CID 622512

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one (CID 163107273) is 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one is COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccccc2C)C=CC3=O)c1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one?
The InChIKey is ATLMVUROXWDRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-16-13-18-11-12-23(30)26-25(18)22(14-16)28(21-9-5-4-7-17(21)2)27(26)19-8-6-10-24(31-3)20(19)15-29/h4-14,29H,15H2,1-3H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one?
2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one has a molecular weight of 409.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(2-methylphenyl)benzo[cd]indol-3-one is sourced from PubChem (CID 163107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).