methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate

C18H16ClNO4 — CID 11573768

IUPACmethyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO4/c1-22-14-8-12-13(9-15(14)23-2)20-17(18(21)24-3)16(12)10-5-4-6-11(19)7-10/h4-9,20H,1-3H3
InChIKeyNQCOHWFQRSVAHH-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.29
Rot. Bonds4

About methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate

methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate (PubChem CID 11573768) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate
PubChem CID11573768
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namemethyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO4/c1-22-14-8-12-13(9-15(14)23-2)20-17(18(21)24-3)16(12)10-5-4-6-11(19)7-10/h4-9,20H,1-3H3
InChIKeyNQCOHWFQRSVAHH-UHFFFAOYSA-N
XLogP4.29
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethoxy-3-phenyl-1H-indole-2-carboxamide
CID 11522202
methyl 3-(1H-indol-2-yl)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 86006540
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
methyl 3-(3-chlorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166154515
methyl 4-(3-chlorophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225195
methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271225
methyl 5,6-dimethoxy-3-[(3-methoxybenzoyl)amino]-1H-indole-2-carboxylate
CID 660254
methyl 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 176564325
methyl 4-(3-chlorophenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703620
methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 155519157
[4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126401619

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate (CID 11573768) is methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is NQCOHWFQRSVAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-22-14-8-12-13(9-15(14)23-2)20-17(18(21)24-3)16(12)10-5-4-6-11(19)7-10/h4-9,20H,1-3H3.
What are the key properties of methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate?
methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 345.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 11573768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).