1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea

C28H30N4O3 — CID 59114406

IUPAC1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCn1c(CN2CCC(O)CC2)cc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H30N4O3/c1-31-23(19-32-15-13-24(33)14-16-32)18-20-17-22(9-12-27(20)31)30-28(34)29-21-7-10-26(11-8-21)35-25-5-3-2-4-6-25/h2-12,17-18,24,33H,13-16,19H2,1H3,(H2,29,30,34)
InChIKeyOCNNJGQWIKUIOW-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.57
Rot. Bonds6

About 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea

1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 59114406) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea
PubChem CID59114406
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCn1c(CN2CCC(O)CC2)cc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H30N4O3/c1-31-23(19-32-15-13-24(33)14-16-32)18-20-17-22(9-12-27(20)31)30-28(34)29-21-7-10-26(11-8-21)35-25-5-3-2-4-6-25/h2-12,17-18,24,33H,13-16,19H2,1H3,(H2,29,30,34)
InChIKeyOCNNJGQWIKUIOW-UHFFFAOYSA-N
XLogP5.57
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-methyl-2-[(4-phenylpiperidin-1-yl)methyl]indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 59114396
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944
1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11259634
1-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11248433
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739768
1-(1-methylindol-5-yl)-3-phenylurea;hydrochloride
CID 45259292
1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6693472
2-(4-hydroxypiperidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 51171901
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
5-methoxy-1-methyl-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]indole
CID 22074571
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea (CID 59114406) is 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea is Cn1c(CN2CCC(O)CC2)cc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is OCNNJGQWIKUIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-31-23(19-32-15-13-24(33)14-16-32)18-20-17-22(9-12-27(20)31)30-28(34)29-21-7-10-26(11-8-21)35-25-5-3-2-4-6-25/h2-12,17-18,24,33H,13-16,19H2,1H3,(H2,29,30,34).
What are the key properties of 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea?
1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 470.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 59114406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).