1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea

C22H25ClN4O — CID 12608474

IUPAC1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCN(CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H25ClN4O/c23-17-5-7-18(8-6-17)25-22(28)26-19-10-13-27(14-11-19)12-9-16-15-24-21-4-2-1-3-20(16)21/h1-8,15,19,24H,9-14H2,(H2,25,26,28)
InChIKeyCTVALIPLFMSCFU-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.65
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea

1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea (PubChem CID 12608474) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea
PubChem CID12608474
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCN(CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H25ClN4O/c23-17-5-7-18(8-6-17)25-22(28)26-19-10-13-27(14-11-19)12-9-16-15-24-21-4-2-1-3-20(16)21/h1-8,15,19,24H,9-14H2,(H2,25,26,28)
InChIKeyCTVALIPLFMSCFU-UHFFFAOYSA-N
XLogP4.65
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea (CID 12608474) is 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea is O=C(Nc1ccc(Cl)cc1)NC1CCN(CCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
The InChIKey is CTVALIPLFMSCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c23-17-5-7-18(8-6-17)25-22(28)26-19-10-13-27(14-11-19)12-9-16-15-24-21-4-2-1-3-20(16)21/h1-8,15,19,24H,9-14H2,(H2,25,26,28).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea has a molecular weight of 396.92 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 12608474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).