3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride

C26H33ClN4O — CID 13056034

IUPAC3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride
SMILESCC(C)n1cc(C2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)c2ccccc21.Cl
InChIInChI=1S/C26H32N4O.ClH/c1-19(2)30-18-22(21-8-3-5-10-24(21)30)20-12-16-28(17-13-20)14-7-15-29-25-11-6-4-9-23(25)27-26(29)31;/h3-6,8-11,18-20H,7,12-17H2,1-2H3,(H,27,31);1H
InChIKeyRZOJRUDYNPOQEP-UHFFFAOYSA-N
MW453.03 g/mol
LogP5.56
Rot. Bonds6

About 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride

3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 13056034) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID13056034
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC Name3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride
SMILESCC(C)n1cc(C2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)c2ccccc21.Cl
InChIInChI=1S/C26H32N4O.ClH/c1-19(2)30-18-22(21-8-3-5-10-24(21)30)20-12-16-28(17-13-20)14-7-15-29-25-11-6-4-9-23(25)27-26(29)31;/h3-6,8-11,18-20H,7,12-17H2,1-2H3,(H,27,31);1H
InChIKeyRZOJRUDYNPOQEP-UHFFFAOYSA-N
XLogP5.56
TPSA45.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride (CID 13056034) is 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride is CC(C)n1cc(C2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)c2ccccc21.Cl.
What is the InChIKey of 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is RZOJRUDYNPOQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.ClH/c1-19(2)30-18-22(21-8-3-5-10-24(21)30)20-12-16-28(17-13-20)14-7-15-29-25-11-6-4-9-23(25)27-26(29)31;/h3-6,8-11,18-20H,7,12-17H2,1-2H3,(H,27,31);1H.
What are the key properties of 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride?
3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 453.03 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 13056034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).