[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone

C28H30ClN3O3 — CID 55969198

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(=O)N1CCc2ccccc21)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C28H30ClN3O3/c29-20-9-10-25-23(17-20)30-26(35-25)19-11-14-31(15-12-19)27(33)21-6-2-3-7-22(21)28(34)32-16-13-18-5-1-4-8-24(18)32/h1,4-5,8-10,17,19,21-22H,2-3,6-7,11-16H2
InChIKeyQDSAQYPVZIRSAM-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.58
Rot. Bonds3

About [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone (PubChem CID 55969198) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
PubChem CID55969198
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(=O)N1CCc2ccccc21)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C28H30ClN3O3/c29-20-9-10-25-23(17-20)30-26(35-25)19-11-14-31(15-12-19)27(33)21-6-2-3-7-22(21)28(34)32-16-13-18-5-1-4-8-24(18)32/h1,4-5,8-10,17,19,21-22H,2-3,6-7,11-16H2
InChIKeyQDSAQYPVZIRSAM-UHFFFAOYSA-N
XLogP5.58
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone (CID 55969198) is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone is O=C(C1CCCCC1C(=O)N1CCc2ccccc21)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
The InChIKey is QDSAQYPVZIRSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c29-20-9-10-25-23(17-20)30-26(35-25)19-11-14-31(15-12-19)27(33)21-6-2-3-7-22(21)28(34)32-16-13-18-5-1-4-8-24(18)32/h1,4-5,8-10,17,19,21-22H,2-3,6-7,11-16H2.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone has a molecular weight of 492.02 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]methanone is sourced from PubChem (CID 55969198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).