ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate

C34H32ClNO4 — CID 142965968

IUPACethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate
SMILESCC.COC(=O)CCC(=O)c1cn(Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C32H26ClNO4.C2H6/c1-37-32(36)18-17-30(35)28-21-34(29-16-15-24(33)19-27(28)29)20-22-11-13-23(14-12-22)26-9-5-6-10-31(26)38-25-7-3-2-4-8-25;1-2/h2-16,19,21H,17-18,20H2,1H3;1-2H3
InChIKeyNLESOIXEYWVFIZ-UHFFFAOYSA-N
MW554.09 g/mol
LogP8.96
Rot. Bonds9

About ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate

ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate (PubChem CID 142965968) has the molecular formula C34H32ClNO4 and a molecular weight of 554.09 g/mol. Its IUPAC name is ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate
PubChem CID142965968
Molecular FormulaC34H32ClNO4
Molecular Weight554.09 g/mol
Exact Mass553.20
IUPAC Nameethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate
SMILESCC.COC(=O)CCC(=O)c1cn(Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C32H26ClNO4.C2H6/c1-37-32(36)18-17-30(35)28-21-34(29-16-15-24(33)19-27(28)29)20-22-11-13-23(14-12-22)26-9-5-6-10-31(26)38-25-7-3-2-4-8-25;1-2/h2-16,19,21H,17-18,20H2,1H3;1-2H3
InChIKeyNLESOIXEYWVFIZ-UHFFFAOYSA-N
XLogP8.96
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Jwh 250
CID 44397540
SR-18
CID 53394099
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
1-[1-(2-o-Tolyloxy-ethyl)-1H-indol-3-yl]-ethanone
CID 951675
1-{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}ethanone
CID 951647
4-((1-benzhydryl-6-chloro-1H-indol-3-yl)methyl)-3-methoxybenzoic acid
CID 9848070
4-(3-{4-[(R)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 10254719
1-[3-(4-chlorophenoxy)propyl]-1H-indole-3-carbaldehyde
CID 2219737
{1-[2-(4-chlorophenoxy)ethyl]-1H-indol-3-yl}(cyclohexyl)methanone
CID 3463361
1-(3-Chlorophenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one
CID 14788083
1-(4-Chlorophenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one
CID 14788084
4-(3-{4-[1-(4-Propyl-phenoxy)-ethyl]-benzoyl}-indol-1-yl)-butyric acid
CID 44275112

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate?
The IUPAC name of ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate (CID 142965968) is ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate.
What is the SMILES notation for ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate?
The canonical SMILES for ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate is CC.COC(=O)CCC(=O)c1cn(Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)c2ccc(Cl)cc12.
What is the InChIKey of ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate?
The InChIKey is NLESOIXEYWVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClNO4.C2H6/c1-37-32(36)18-17-30(35)28-21-34(29-16-15-24(33)19-27(28)29)20-22-11-13-23(14-12-22)26-9-5-6-10-31(26)38-25-7-3-2-4-8-25;1-2/h2-16,19,21H,17-18,20H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate?
ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate has a molecular weight of 554.09 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 142965968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).