methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate

C29H26N2O3 — CID 142834934

IUPACmethyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(-n2c(C)ccc2-c2cc(C)ccc2OCc2ccccc2)cc2[nH]ccc12
InChIInChI=1S/C29H26N2O3/c1-19-9-12-28(34-18-21-7-5-4-6-8-21)25(15-19)27-11-10-20(2)31(27)22-16-24(29(32)33-3)23-13-14-30-26(23)17-22/h4-17,30H,18H2,1-3H3
InChIKeyMYNKPRVEAJZLTE-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.61
Rot. Bonds6

About methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate

methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate (PubChem CID 142834934) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate
PubChem CID142834934
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Namemethyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(-n2c(C)ccc2-c2cc(C)ccc2OCc2ccccc2)cc2[nH]ccc12
InChIInChI=1S/C29H26N2O3/c1-19-9-12-28(34-18-21-7-5-4-6-8-21)25(15-19)27-11-10-20(2)31(27)22-16-24(29(32)33-3)23-13-14-30-26(23)17-22/h4-17,30H,18H2,1-3H3
InChIKeyMYNKPRVEAJZLTE-UHFFFAOYSA-N
XLogP6.61
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-phenylmethoxy-1H-indole-4-carboxylate
CID 138110778
ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 142835437
methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838316
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
CID 59840792
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854321
methyl 6-(phenylcarbamoylamino)-1H-indole-4-carboxylate
CID 166209612
methyl 6-fluoro-1H-indole-4-carboxylate
CID 46835634
methyl 2-[(3-methoxyphenyl)methoxy]-5-methylbenzoate
CID 112828222
5-[2-[2-[(4-fluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]-2-methylbenzamide
CID 142834990
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate (CID 142834934) is methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate is COC(=O)c1cc(-n2c(C)ccc2-c2cc(C)ccc2OCc2ccccc2)cc2[nH]ccc12.
What is the InChIKey of methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate?
The InChIKey is MYNKPRVEAJZLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-19-9-12-28(34-18-21-7-5-4-6-8-21)25(15-19)27-11-10-20(2)31(27)22-16-24(29(32)33-3)23-13-14-30-26(23)17-22/h4-17,30H,18H2,1-3H3.
What are the key properties of methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate?
methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-methyl-5-(5-methyl-2-phenylmethoxyphenyl)pyrrol-1-yl]-1H-indole-4-carboxylate is sourced from PubChem (CID 142834934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).