2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one

C30H23NO3 — CID 163107069

IUPAC2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one
SMILESCOc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4ccccc4c2)C=CC3=O)c1CO
InChIInChI=1S/C30H23NO3/c1-18-14-21-11-13-26(33)29-28(21)25(15-18)31(22-12-10-19-6-3-4-7-20(19)16-22)30(29)23-8-5-9-27(34-2)24(23)17-32/h3-16,32H,17H2,1-2H3
InChIKeyAEMNHTNVPAVWHT-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.47
Rot. Bonds4

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

2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one (PubChem CID 163107069) has the molecular formula C30H23NO3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one
PubChem CID163107069
Molecular FormulaC30H23NO3
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one
SMILESCOc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4ccccc4c2)C=CC3=O)c1CO
InChIInChI=1S/C30H23NO3/c1-18-14-21-11-13-26(33)29-28(21)25(15-18)31(22-12-10-19-6-3-4-7-20(19)16-22)30(29)23-8-5-9-27(34-2)24(23)17-32/h3-16,32H,17H2,1-2H3
InChIKeyAEMNHTNVPAVWHT-UHFFFAOYSA-N
XLogP6.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jwh 081
CID 10547208
2-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole
CID 45272116
Jwh-166
CID 11372171
(6-methoxynaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
CID 11233636
(2-methoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone
CID 11406508
5-Methoxy-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylic acid
CID 917086
1H-Benzo[a]carbazole-1,4(11H)-dione, 8-methoxy-11-methyl-
CID 369539
9-(3-methoxybenzyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10065528
(4-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 10831231
(6-Methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
CID 11176619
(6-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11313905
2-hydroxy-9-(4-propoxyphenyl)-6,11-dihydro-5H-benzo[a]carbazole-3-carboxylic acid
CID 16048122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one (CID 163107069) is 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one is COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4ccccc4c2)C=CC3=O)c1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one?
The InChIKey is AEMNHTNVPAVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO3/c1-18-14-21-11-13-26(33)29-28(21)25(15-18)31(22-12-10-19-6-3-4-7-20(19)16-22)30(29)23-8-5-9-27(34-2)24(23)17-32/h3-16,32H,17H2,1-2H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one?
2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one has a molecular weight of 445.52 g/mol, XLogP of 6.47, 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-naphthalen-2-ylbenzo[cd]indol-3-one is sourced from PubChem (CID 163107069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).