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

C34H23N3O2 — CID 72707518

IUPAC4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile
SMILESCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(C#N)cc3)oc12
InChIInChI=1S/C34H23N3O2/c1-20-14-23(15-24-16-31(39-34(20)24)33(38)22-12-10-21(17-35)11-13-22)32(27-18-36-29-8-4-2-6-25(27)29)28-19-37-30-9-5-3-7-26(28)30/h2-16,18-19,32,36-37H,1H3
InChIKeyNCIFUCNGDSUQMW-UHFFFAOYSA-N
MW505.58 g/mol
LogP7.99
Rot. Bonds5

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

4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile (PubChem CID 72707518) has the molecular formula C34H23N3O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile
PubChem CID72707518
Molecular FormulaC34H23N3O2
Molecular Weight505.58 g/mol
Exact Mass505.18
IUPAC Name4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile
SMILESCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(C#N)cc3)oc12
InChIInChI=1S/C34H23N3O2/c1-20-14-23(15-24-16-31(39-34(20)24)33(38)22-12-10-21(17-35)11-13-22)32(27-18-36-29-8-4-2-6-25(27)29)28-19-37-30-9-5-3-7-26(28)30/h2-16,18-19,32,36-37H,1H3
InChIKeyNCIFUCNGDSUQMW-UHFFFAOYSA-N
XLogP7.99
TPSA85.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
CID 72707455
3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
CID 115962521
4-cyano-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 2489680
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
(4-iodophenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 115808386
4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
CID 53417893
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
(4-methoxyphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 54103779
N-[(4-cyanophenyl)methyl]-1H-indole-3-carboxamide
CID 60919239
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916644
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile?
The IUPAC name of 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile (CID 72707518) is 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile?
The canonical SMILES for 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile is Cc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(C#N)cc3)oc12.
What is the InChIKey of 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile?
The InChIKey is NCIFUCNGDSUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O2/c1-20-14-23(15-24-16-31(39-34(20)24)33(38)22-12-10-21(17-35)11-13-22)32(27-18-36-29-8-4-2-6-25(27)29)28-19-37-30-9-5-3-7-26(28)30/h2-16,18-19,32,36-37H,1H3.
What are the key properties of 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile?
4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile has a molecular weight of 505.58 g/mol, XLogP of 7.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile is sourced from PubChem (CID 72707518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).