propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate

C27H31FN4O4 — CID 166524902

IUPACpropan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2nc(-c3cc4ccc([C@@H](C)NC(=O)OC(C)(C)C)cc4[nH]3)n(C)c2cc1F
InChIInChI=1S/C27H31FN4O4/c1-14(2)35-25(33)18-12-21-23(13-19(18)28)32(7)24(31-21)22-11-17-9-8-16(10-20(17)30-22)15(3)29-26(34)36-27(4,5)6/h8-15,30H,1-7H3,(H,29,34)/t15-/m1/s1
InChIKeyLKOKBZDKTRLWJA-OAHLLOKOSA-N
MW494.57 g/mol
LogP6.01
Rot. Bonds5

About propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate

propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate (PubChem CID 166524902) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate
PubChem CID166524902
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namepropan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2nc(-c3cc4ccc([C@@H](C)NC(=O)OC(C)(C)C)cc4[nH]3)n(C)c2cc1F
InChIInChI=1S/C27H31FN4O4/c1-14(2)35-25(33)18-12-21-23(13-19(18)28)32(7)24(31-21)22-11-17-9-8-16(10-20(17)30-22)15(3)29-26(34)36-27(4,5)6/h8-15,30H,1-7H3,(H,29,34)/t15-/m1/s1
InChIKeyLKOKBZDKTRLWJA-OAHLLOKOSA-N
XLogP6.01
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 175379276
tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate
CID 94509187
tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 70920856
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 134470223
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 67124246
tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 97020644

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate?
The IUPAC name of propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate (CID 166524902) is propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate?
The canonical SMILES for propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate is CC(C)OC(=O)c1cc2nc(-c3cc4ccc([C@@H](C)NC(=O)OC(C)(C)C)cc4[nH]3)n(C)c2cc1F.
What is the InChIKey of propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate?
The InChIKey is LKOKBZDKTRLWJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-14(2)35-25(33)18-12-21-23(13-19(18)28)32(7)24(31-21)22-11-17-9-8-16(10-20(17)30-22)15(3)29-26(34)36-27(4,5)6/h8-15,30H,1-7H3,(H,29,34)/t15-/m1/s1.
What are the key properties of propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate?
propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-fluoro-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166524902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).