ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate

C30H31N3O4 — CID 2920482

IUPACethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3c(C)nc4ccccc43)cc12
InChIInChI=1S/C30H31N3O4/c1-4-36-30(35)29-20(2)32(17-22-10-6-5-7-11-22)27-15-14-24(16-25(27)29)37-19-23(34)18-33-21(3)31-26-12-8-9-13-28(26)33/h5-16,23,34H,4,17-19H2,1-3H3
InChIKeyPKCMWMWYYBOANC-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.27
Rot. Bonds9

About ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate

ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate (PubChem CID 2920482) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate
PubChem CID2920482
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Nameethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3c(C)nc4ccccc43)cc12
InChIInChI=1S/C30H31N3O4/c1-4-36-30(35)29-20(2)32(17-22-10-6-5-7-11-22)27-15-14-24(16-25(27)29)37-19-23(34)18-33-21(3)31-26-12-8-9-13-28(26)33/h5-16,23,34H,4,17-19H2,1-3H3
InChIKeyPKCMWMWYYBOANC-UHFFFAOYSA-N
XLogP5.27
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
CID 1235049
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
CID 1224160
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 7309443
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
CID 7421263
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
1-naphthalen-2-yloxy-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 15998647
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate (CID 2920482) is ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3c(C)nc4ccccc43)cc12.
What is the InChIKey of ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate?
The InChIKey is PKCMWMWYYBOANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-4-36-30(35)29-20(2)32(17-22-10-6-5-7-11-22)27-15-14-24(16-25(27)29)37-19-23(34)18-33-21(3)31-26-12-8-9-13-28(26)33/h5-16,23,34H,4,17-19H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate is sourced from PubChem (CID 2920482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).