tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate

C29H35N5O4 — CID 142741788

IUPACtert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC(O)C(NC(=O)OC(C)(C)C)C4)ccc3n2C)cc2ccccc21
InChIInChI=1S/C29H35N5O4/c1-6-34-22-10-8-7-9-18(22)16-24(34)26-30-20-15-19(11-12-23(20)32(26)5)27(36)33-14-13-25(35)21(17-33)31-28(37)38-29(2,3)4/h7-12,15-16,21,25,35H,6,13-14,17H2,1-5H3,(H,31,37)
InChIKeyHSVKYLPFMGTLKK-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate

tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate (PubChem CID 142741788) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
PubChem CID142741788
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Nametert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC(O)C(NC(=O)OC(C)(C)C)C4)ccc3n2C)cc2ccccc21
InChIInChI=1S/C29H35N5O4/c1-6-34-22-10-8-7-9-18(22)16-24(34)26-30-20-15-19(11-12-23(20)32(26)5)27(36)33-14-13-25(35)21(17-33)31-28(37)38-29(2,3)4/h7-12,15-16,21,25,35H,6,13-14,17H2,1-5H3,(H,31,37)
InChIKeyHSVKYLPFMGTLKK-UHFFFAOYSA-N
XLogP4.32
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate (CID 142741788) is tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate is CCn1c(-c2nc3cc(C(=O)N4CCC(O)C(NC(=O)OC(C)(C)C)C4)ccc3n2C)cc2ccccc21.
What is the InChIKey of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
The InChIKey is HSVKYLPFMGTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-6-34-22-10-8-7-9-18(22)16-24(34)26-30-20-15-19(11-12-23(20)32(26)5)27(36)33-14-13-25(35)21(17-33)31-28(37)38-29(2,3)4/h7-12,15-16,21,25,35H,6,13-14,17H2,1-5H3,(H,31,37).
What are the key properties of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate?
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate is sourced from PubChem (CID 142741788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).