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

C30H37N5O3 — CID 175100624

IUPACtert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCCC(NC(=O)OC(C)(C)C)C4C)ccc3n2C)cc2ccccc21
InChIInChI=1S/C30H37N5O3/c1-7-34-24-13-9-8-11-20(24)18-26(34)27-31-23-17-21(14-15-25(23)33(27)6)28(36)35-16-10-12-22(19(35)2)32-29(37)38-30(3,4)5/h8-9,11,13-15,17-19,22H,7,10,12,16H2,1-6H3,(H,32,37)
InChIKeyWBNPNURVNHYXEO-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.73
Rot. Bonds4

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

tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate (PubChem CID 175100624) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate
PubChem CID175100624
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Nametert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCCC(NC(=O)OC(C)(C)C)C4C)ccc3n2C)cc2ccccc21
InChIInChI=1S/C30H37N5O3/c1-7-34-24-13-9-8-11-20(24)18-26(34)27-31-23-17-21(14-15-25(23)33(27)6)28(36)35-16-10-12-22(19(35)2)32-29(37)38-30(3,4)5/h8-9,11,13-15,17-19,22H,7,10,12,16H2,1-6H3,(H,32,37)
InChIKeyWBNPNURVNHYXEO-UHFFFAOYSA-N
XLogP5.73
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 142741788
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583
[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
CID 135355644
tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927598
[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate
CID 175102325
tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178618
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703090
(3-amino-4-ethoxypiperidin-1-yl)-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703052
tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 139477718
N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-hydroxypiperidin-3-yl]-2,2,2-trifluoroacetamide
CID 122703078
[(5R)-3-amino-5-methoxypiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 145189517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate (CID 175100624) is tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate is CCn1c(-c2nc3cc(C(=O)N4CCCC(NC(=O)OC(C)(C)C)C4C)ccc3n2C)cc2ccccc21.
What is the InChIKey of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate?
The InChIKey is WBNPNURVNHYXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-7-34-24-13-9-8-11-20(24)18-26(34)27-31-23-17-21(14-15-25(23)33(27)6)28(36)35-16-10-12-22(19(35)2)32-29(37)38-30(3,4)5/h8-9,11,13-15,17-19,22H,7,10,12,16H2,1-6H3,(H,32,37).
What are the key properties of tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 175100624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).