2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one

C28H22N2O3 — CID 163107854

IUPAC2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one
SMILESCOc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4[nH]ccc4c2)C=CC3=O)c1CO
InChIInChI=1S/C28H22N2O3/c1-16-12-18-6-9-24(32)27-26(18)23(13-16)30(19-7-8-22-17(14-19)10-11-29-22)28(27)20-4-3-5-25(33-2)21(20)15-31/h3-14,29,31H,15H2,1-2H3
InChIKeyCHCNVQVEJCLCRP-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.80
Rot. Bonds4

About 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one

2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one (PubChem CID 163107854) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one
PubChem CID163107854
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one
SMILESCOc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4[nH]ccc4c2)C=CC3=O)c1CO
InChIInChI=1S/C28H22N2O3/c1-16-12-18-6-9-24(32)27-26(18)23(13-16)30(19-7-8-22-17(14-19)10-11-29-22)28(27)20-4-3-5-25(33-2)21(20)15-31/h3-14,29,31H,15H2,1-2H3
InChIKeyCHCNVQVEJCLCRP-UHFFFAOYSA-N
XLogP5.80
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one with MolForge

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Related Compounds

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2-((3-(hydroxymethyl)-5-methoxyphenyl)amino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86728930
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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2-[(5-methoxy-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
CID 118709592
US9682968, Example-17-8
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Iptacopan Hydrochloride
CID 156613702
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CID 10069802

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one (CID 163107854) is 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one is COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4[nH]ccc4c2)C=CC3=O)c1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one?
The InChIKey is CHCNVQVEJCLCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-16-12-18-6-9-24(32)27-26(18)23(13-16)30(19-7-8-22-17(14-19)10-11-29-22)28(27)20-4-3-5-25(33-2)21(20)15-31/h3-14,29,31H,15H2,1-2H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one?
2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one has a molecular weight of 434.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one is sourced from PubChem (CID 163107854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).