1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate

C34H28Cl2N2O4 — CID 158250648

IUPAC1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1cccc(Cl)c1.O=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO2.C16H12ClNO2/c1-2-22-18(21)17-11-14-7-3-4-9-16(14)20(17)12-13-6-5-8-15(19)10-13;17-13-6-3-4-11(8-13)10-18-14-7-2-1-5-12(14)9-15(18)16(19)20/h3-11H,2,12H2,1H3;1-9H,10H2,(H,19,20)
InChIKeyGGRCMYCQGMUVBL-UHFFFAOYSA-N
MW599.51 g/mol
LogP8.56
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate

1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate (PubChem CID 158250648) has the molecular formula C34H28Cl2N2O4 and a molecular weight of 599.51 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate
PubChem CID158250648
Molecular FormulaC34H28Cl2N2O4
Molecular Weight599.51 g/mol
Exact Mass598.14
IUPAC Name1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1cccc(Cl)c1.O=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO2.C16H12ClNO2/c1-2-22-18(21)17-11-14-7-3-4-9-16(14)20(17)12-13-6-5-8-15(19)10-13;17-13-6-3-4-11(8-13)10-18-14-7-2-1-5-12(14)9-15(18)16(19)20/h3-11H,2,12H2,1H3;1-9H,10H2,(H,19,20)
InChIKeyGGRCMYCQGMUVBL-UHFFFAOYSA-N
XLogP8.56
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
N-(3,4-dichlorobenzyl)indole-2-carboxylic acid
CID 15290299
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914
7-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310924
1-(3,4-Dichloro-benzyl)-7-fluoro-1H-indole-2-carboxylic acid
CID 22310929
5-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310954
1-(3,4-Dichloro-benzyl)-4-fluoro-1H-indole-2-carboxylic acid
CID 22310965
6-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22311000
3-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 44353464
5-Chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
CID 56664904

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate (CID 158250648) is 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1Cc1cccc(Cl)c1.O=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
The InChIKey is GGRCMYCQGMUVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2.C16H12ClNO2/c1-2-22-18(21)17-11-14-7-3-4-9-16(14)20(17)12-13-6-5-8-15(19)10-13;17-13-6-3-4-11(8-13)10-18-14-7-2-1-5-12(14)9-15(18)16(19)20/h3-11H,2,12H2,1H3;1-9H,10H2,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate?
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate has a molecular weight of 599.51 g/mol, XLogP of 8.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid;ethyl 1-[(3-chlorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 158250648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).