[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone

C34H26N2O3 — CID 72707654

IUPAC[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1
InChIInChI=1S/C34H26N2O3/c1-20-15-22(16-23-17-31(39-34(20)23)33(37)21-11-13-24(38-2)14-12-21)32(27-18-35-29-9-5-3-7-25(27)29)28-19-36-30-10-6-4-8-26(28)30/h3-19,32,35-36H,1-2H3
InChIKeyZAGRKSMHLQCLMR-UHFFFAOYSA-N
MW510.59 g/mol
LogP8.12
Rot. Bonds6

About [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone

[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707654) has the molecular formula C34H26N2O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707654
Molecular FormulaC34H26N2O3
Molecular Weight510.59 g/mol
Exact Mass510.19
IUPAC Name[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1
InChIInChI=1S/C34H26N2O3/c1-20-15-22(16-23-17-31(39-34(20)23)33(37)21-11-13-24(38-2)14-12-21)32(27-18-35-29-9-5-3-7-25(27)29)28-19-36-30-10-6-4-8-26(28)30/h3-19,32,35-36H,1-2H3
InChIKeyZAGRKSMHLQCLMR-UHFFFAOYSA-N
XLogP8.12
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 54576041
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[1-(furan-2-yl)-2-methylpropan-2-yl]-1,3-dihydroindol-2-one
CID 44412860
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[2-methyl-1-(5-methylfuran-2-yl)propan-2-yl]-1,3-dihydroindol-2-one
CID 44412873
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11245340
3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11245732
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-7-ethyl-1H-indole
CID 11268718
3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11280207
5-(1-benzofuran-2-yl)-1H-indole-7-carboxamide
CID 11323357
3-(1-(2-(7-methoxybenzofuran-3-yl)propyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11361175
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11416598
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-6-fluoro-1H-indole
CID 11428376

Frequently Asked Questions

What is the IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707654) is [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1.
What is the InChIKey of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is ZAGRKSMHLQCLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O3/c1-20-15-22(16-23-17-31(39-34(20)23)33(37)21-11-13-24(38-2)14-12-21)32(27-18-35-29-9-5-3-7-25(27)29)28-19-36-30-10-6-4-8-26(28)30/h3-19,32,35-36H,1-2H3.
What are the key properties of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 510.59 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).