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Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C32H41N5O5 — CID 175100060

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
SMILESCOc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC(C)CO)n(C)c12
InChIInChI=1S/C32H41N5O5/c1-20(19-38)17-37-25-12-8-7-10-21(25)15-26(37)29-34-24-14-22(16-27(41-6)28(24)35(29)5)30(39)36-13-9-11-23(18-36)33-31(40)42-32(2,3)4/h7-8,10,12,14-16,20,23,38H,9,11,13,17-19H2,1-6H3,(H,33,40)
InChIKeyOJZZEQQJGRFCCJ-UHFFFAOYSA-N
MW575.71 g/mol
LogP4.96
Rot. Bonds7

About Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175100060) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
PubChem CID175100060
Molecular FormulaC32H41N5O5
Molecular Weight575.71 g/mol
Exact Mass575.31
IUPAC Nametert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
SMILESCOc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC(C)CO)n(C)c12
InChIInChI=1S/C32H41N5O5/c1-20(19-38)17-37-25-12-8-7-10-21(25)15-26(37)29-34-24-14-22(16-27(41-6)28(24)35(29)5)30(39)36-13-9-11-23(18-36)33-31(40)42-32(2,3)4/h7-8,10,12,14-16,20,23,38H,9,11,13,17-19H2,1-6H3,(H,33,40)
InChIKeyOJZZEQQJGRFCCJ-UHFFFAOYSA-N
XLogP4.96
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 175100060) is tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC(C)CO)n(C)c12.
What is the InChIKey of Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is OJZZEQQJGRFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-20(19-38)17-37-25-12-8-7-10-21(25)15-26(37)29-34-24-14-22(16-27(41-6)28(24)35(29)5)30(39)36-13-9-11-23(18-36)33-31(40)42-32(2,3)4/h7-8,10,12,14-16,20,23,38H,9,11,13,17-19H2,1-6H3,(H,33,40).
What are the key properties of Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?
Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 575.71 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175100060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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