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

C34H25ClN2O2 — CID 72707455

IUPAC[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
SMILESCCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(Cl)cc3)oc12
InChIInChI=1S/C34H25ClN2O2/c1-2-20-15-22(16-23-17-31(39-34(20)23)33(38)21-11-13-24(35)14-12-21)32(27-18-36-29-9-5-3-7-25(27)29)28-19-37-30-10-6-4-8-26(28)30/h3-19,32,36-37H,2H2,1H3
InChIKeyIWOSPKCQNMOACH-UHFFFAOYSA-N
MW529.04 g/mol
LogP9.02
Rot. Bonds6

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

[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone (PubChem CID 72707455) has the molecular formula C34H25ClN2O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
PubChem CID72707455
Molecular FormulaC34H25ClN2O2
Molecular Weight529.04 g/mol
Exact Mass528.16
IUPAC Name[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
SMILESCCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(Cl)cc3)oc12
InChIInChI=1S/C34H25ClN2O2/c1-2-20-15-22(16-23-17-31(39-34(20)23)33(38)21-11-13-24(35)14-12-21)32(27-18-36-29-9-5-3-7-25(27)29)28-19-37-30-10-6-4-8-26(28)30/h3-19,32,36-37H,2H2,1H3
InChIKeyIWOSPKCQNMOACH-UHFFFAOYSA-N
XLogP9.02
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-carbonyl]benzonitrile
CID 72707518
1-(4-chlorophenyl)-2,2-bis(1H-indol-3-yl)ethanone
CID 18807557
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 8019643
2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 35128972
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
CID 102490093
(5,7-dichloro-1-benzofuran-2-yl)-phenylmethanone
CID 2728252
3-[3-chloro-3-(4-chlorophenyl)-1-(1H-indol-3-yl)prop-2-enyl]-1H-indole
CID 134163446
[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenyl]-(1H-indol-3-yl)methanone
CID 139758725
5-chloro-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-benzofuran-2-carboxamide
CID 41010023
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864

Frequently Asked Questions

What is the IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone (CID 72707455) is [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone is CCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(Cl)cc3)oc12.
What is the InChIKey of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is IWOSPKCQNMOACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClN2O2/c1-2-20-15-22(16-23-17-31(39-34(20)23)33(38)21-11-13-24(35)14-12-21)32(27-18-36-29-9-5-3-7-25(27)29)28-19-37-30-10-6-4-8-26(28)30/h3-19,32,36-37H,2H2,1H3.
What are the key properties of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone?
[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 529.04 g/mol, XLogP of 9.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 72707455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).