[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate

C26H29N5O3 — CID 175102325

IUPAC[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@@H](OC(N)=O)CC[C@H]4C)ccc3n2C)cc2ccccc21
InChIInChI=1S/C26H29N5O3/c1-4-30-21-8-6-5-7-17(21)14-23(30)24-28-20-13-18(10-12-22(20)29(24)3)25(32)31-15-19(34-26(27)33)11-9-16(31)2/h5-8,10,12-14,16,19H,4,9,11,15H2,1-3H3,(H2,27,33)/t16-,19+/m1/s1
InChIKeyLXGZBKGLVLICPA-APWZRJJASA-N
MW459.55 g/mol
LogP4.30
Rot. Bonds4

About [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate

[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate (PubChem CID 175102325) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate
PubChem CID175102325
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4C[C@@H](OC(N)=O)CC[C@H]4C)ccc3n2C)cc2ccccc21
InChIInChI=1S/C26H29N5O3/c1-4-30-21-8-6-5-7-17(21)14-23(30)24-28-20-13-18(10-12-22(20)29(24)3)25(32)31-15-19(34-26(27)33)11-9-16(31)2/h5-8,10,12-14,16,19H,4,9,11,15H2,1-3H3,(H2,27,33)/t16-,19+/m1/s1
InChIKeyLXGZBKGLVLICPA-APWZRJJASA-N
XLogP4.30
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate?
The IUPAC name of [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate (CID 175102325) is [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate.
What is the SMILES notation for [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate?
The canonical SMILES for [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate is CCn1c(-c2nc3cc(C(=O)N4C[C@@H](OC(N)=O)CC[C@H]4C)ccc3n2C)cc2ccccc21.
What is the InChIKey of [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate?
The InChIKey is LXGZBKGLVLICPA-APWZRJJASA-N. The full InChI is InChI=1S/C26H29N5O3/c1-4-30-21-8-6-5-7-17(21)14-23(30)24-28-20-13-18(10-12-22(20)29(24)3)25(32)31-15-19(34-26(27)33)11-9-16(31)2/h5-8,10,12-14,16,19H,4,9,11,15H2,1-3H3,(H2,27,33)/t16-,19+/m1/s1.
What are the key properties of [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate?
[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate is sourced from PubChem (CID 175102325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).