methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C21H22N4O3 — CID 166815361

IUPACmethyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)N)cc3[nH]1)n2C
InChIInChI=1S/C21H22N4O3/c1-11(22)12-5-6-13-8-17(23-15(13)7-12)20-24-16-9-14(21(26)28-4)10-18(27-3)19(16)25(20)2/h5-11,23H,22H2,1-4H3/t11-/m1/s1
InChIKeyRWMBDKHPSXIYRQ-LLVKDONJSA-N
MW378.43 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166815361) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
PubChem CID166815361
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)N)cc3[nH]1)n2C
InChIInChI=1S/C21H22N4O3/c1-11(22)12-5-6-13-8-17(23-15(13)7-12)20-24-16-9-14(21(26)28-4)10-18(27-3)19(16)25(20)2/h5-11,23H,22H2,1-4H3/t11-/m1/s1
InChIKeyRWMBDKHPSXIYRQ-LLVKDONJSA-N
XLogP3.54
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166815361) is methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)N)cc3[nH]1)n2C.
What is the InChIKey of methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
The InChIKey is RWMBDKHPSXIYRQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-11(22)12-5-6-13-8-17(23-15(13)7-12)20-24-16-9-14(21(26)28-4)10-18(27-3)19(16)25(20)2/h5-11,23H,22H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?
methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(1R)-1-aminoethyl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166815361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).