propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C27H30FN3O3 — CID 164554313

IUPACpropan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCCc1cc2c(cc1F)cc(-c1nc3cc(C(=O)OC(C)C)cc(OC)c3n1C)n2CC1CC1
InChIInChI=1S/C27H30FN3O3/c1-6-17-11-22-18(9-20(17)28)12-23(31(22)14-16-7-8-16)26-29-21-10-19(27(32)34-15(2)3)13-24(33-5)25(21)30(26)4/h9-13,15-16H,6-8,14H2,1-5H3
InChIKeyLMYKRTQAWAEPIJ-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.88
Rot. Bonds7

About propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 164554313) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
PubChem CID164554313
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Namepropan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCCc1cc2c(cc1F)cc(-c1nc3cc(C(=O)OC(C)C)cc(OC)c3n1C)n2CC1CC1
InChIInChI=1S/C27H30FN3O3/c1-6-17-11-22-18(9-20(17)28)12-23(31(22)14-16-7-8-16)26-29-21-10-19(27(32)34-15(2)3)13-24(33-5)25(21)30(26)4/h9-13,15-16H,6-8,14H2,1-5H3
InChIKeyLMYKRTQAWAEPIJ-UHFFFAOYSA-N
XLogP5.88
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
methyl 2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 129231400
2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 164554411
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-fluoro-3-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493773
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
[2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167258143
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257545
2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 146939536
2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane
CID 164554195
[(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 158503568
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493671
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,5-difluoro-4-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257876

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 164554313) is propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is CCc1cc2c(cc1F)cc(-c1nc3cc(C(=O)OC(C)C)cc(OC)c3n1C)n2CC1CC1.
What is the InChIKey of propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The InChIKey is LMYKRTQAWAEPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-6-17-11-22-18(9-20(17)28)12-23(31(22)14-16-7-8-16)26-29-21-10-19(27(32)34-15(2)3)13-24(33-5)25(21)30(26)4/h9-13,15-16H,6-8,14H2,1-5H3.
What are the key properties of propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(cyclopropylmethyl)-6-ethyl-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 164554313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).