methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate

C21H18ClNO3 — CID 166154523

IUPACmethyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1cc(Cl)ccc1OC)CCc1ccccc1-2
InChIInChI=1S/C21H18ClNO3/c1-25-17-10-8-13(22)11-16(17)18-15-9-7-12-5-3-4-6-14(12)19(15)23-20(18)21(24)26-2/h3-6,8,10-11,23H,7,9H2,1-2H3
InChIKeyRRAPUMNCEQGIIQ-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.90
Rot. Bonds3

About methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate

methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate (PubChem CID 166154523) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
PubChem CID166154523
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Namemethyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1cc(Cl)ccc1OC)CCc1ccccc1-2
InChIInChI=1S/C21H18ClNO3/c1-25-17-10-8-13(22)11-16(17)18-15-9-7-12-5-3-4-6-14(12)19(15)23-20(18)21(24)26-2/h3-6,8,10-11,23H,7,9H2,1-2H3
InChIKeyRRAPUMNCEQGIIQ-UHFFFAOYSA-N
XLogP4.90
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-chlorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166154515
methyl 3-(5-fluoro-2-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 176564305
methyl 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 176564325
tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166661292
methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 66811385
methyl 3-phenyl-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 12559936
2-(5-chloro-2-methoxyphenyl)-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 142007278
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
methyl 3-(3-chlorophenyl)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 11573768
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 4-(2-methoxyphenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225231
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate (CID 166154523) is methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate is COC(=O)c1[nH]c2c(c1-c1cc(Cl)ccc1OC)CCc1ccccc1-2.
What is the InChIKey of methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
The InChIKey is RRAPUMNCEQGIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-25-17-10-8-13(22)11-16(17)18-15-9-7-12-5-3-4-6-14(12)19(15)23-20(18)21(24)26-2/h3-6,8,10-11,23H,7,9H2,1-2H3.
What are the key properties of methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate?
methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 166154523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).