3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one

C24H28N4O — CID 13056042

IUPAC3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H28N4O/c29-24-26-22-9-3-4-10-23(22)28(24)14-6-5-13-27-15-11-18(12-16-27)20-17-25-21-8-2-1-7-19(20)21/h1-4,7-10,17-18,25H,5-6,11-16H2,(H,26,29)
InChIKeyLATQGRTVVMFSAM-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.47
Rot. Bonds6

About 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one

3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one (PubChem CID 13056042) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one
PubChem CID13056042
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC Name3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H28N4O/c29-24-26-22-9-3-4-10-23(22)28(24)14-6-5-13-27-15-11-18(12-16-27)20-17-25-21-8-2-1-7-19(20)21/h1-4,7-10,17-18,25H,5-6,11-16H2,(H,26,29)
InChIKeyLATQGRTVVMFSAM-UHFFFAOYSA-N
XLogP4.47
TPSA56.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248
3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride
CID 13056034
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine
CID 143060234
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
2-[3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444870
3-[1-(2-pyrrolidin-2-ylethyl)piperidin-4-yl]-1H-indole
CID 67426458
3-[1-(3-piperidin-3-ylpropyl)piperidin-4-yl]-1H-indole
CID 70036582
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
3-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-1H-indole
CID 67753677

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one (CID 13056042) is 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one?
The InChIKey is LATQGRTVVMFSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c29-24-26-22-9-3-4-10-23(22)28(24)14-6-5-13-27-15-11-18(12-16-27)20-17-25-21-8-2-1-7-19(20)21/h1-4,7-10,17-18,25H,5-6,11-16H2,(H,26,29).
What are the key properties of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one?
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one has a molecular weight of 388.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 13056042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).