[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone

C25H29N5O — CID 122703090

IUPAC[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@H](C)C[C@H](N)C4)ccc3n2C)cc2ccccc21
InChIInChI=1S/C25H29N5O/c1-4-30-21-8-6-5-7-17(21)13-23(30)24-27-20-12-18(9-10-22(20)28(24)3)25(31)29-14-16(2)11-19(26)15-29/h5-10,12-13,16,19H,4,11,14-15,26H2,1-3H3/t16-,19+/m1/s1
InChIKeyVNINXZFZOLPZGI-APWZRJJASA-N
MW415.54 g/mol
LogP4.02
Rot. Bonds3

About [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone

[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 122703090) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
PubChem CID122703090
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@H](C)C[C@H](N)C4)ccc3n2C)cc2ccccc21
InChIInChI=1S/C25H29N5O/c1-4-30-21-8-6-5-7-17(21)13-23(30)24-27-20-12-18(9-10-22(20)28(24)3)25(31)29-14-16(2)11-19(26)15-29/h5-10,12-13,16,19H,4,11,14-15,26H2,1-3H3/t16-,19+/m1/s1
InChIKeyVNINXZFZOLPZGI-APWZRJJASA-N
XLogP4.02
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(5R)-3-amino-5-methoxypiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 145189517
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
(3-amino-4-ethoxypiperidin-1-yl)-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703052
[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
CID 135355644
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxamide
CID 135355636
N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-hydroxypiperidin-3-yl]-2,2,2-trifluoroacetamide
CID 122703078
[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate
CID 175102325
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
6-(3-aminopiperidine-1-carbonyl)-2-(1-ethylindol-2-yl)-3-methylbenzimidazole-4-carbonitrile
CID 122703018
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 142741788
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methyl-7-(methylamino)benzimidazol-5-yl]methanone
CID 122703008
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone (CID 122703090) is [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H](C)C[C@H](N)C4)ccc3n2C)cc2ccccc21.
What is the InChIKey of [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is VNINXZFZOLPZGI-APWZRJJASA-N. The full InChI is InChI=1S/C25H29N5O/c1-4-30-21-8-6-5-7-17(21)13-23(30)24-27-20-12-18(9-10-22(20)28(24)3)25(31)29-14-16(2)11-19(26)15-29/h5-10,12-13,16,19H,4,11,14-15,26H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone?
[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 415.54 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 122703090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).