1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea

C33H38N4O2 — CID 44534380

IUPAC1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C33H38N4O2/c38-33(36-27-14-16-29(17-15-27)39-28-6-2-1-3-7-28)35-26-12-10-24(11-13-26)23-37-20-18-25(19-21-37)31-22-34-32-9-5-4-8-30(31)32/h1-9,14-17,22,24-26,34H,10-13,18-21,23H2,(H2,35,36,38)
InChIKeyLVVMNOOTAMVYDG-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.52
Rot. Bonds7

About 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea

1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea (PubChem CID 44534380) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea
PubChem CID44534380
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C33H38N4O2/c38-33(36-27-14-16-29(17-15-27)39-28-6-2-1-3-7-28)35-26-12-10-24(11-13-26)23-37-20-18-25(19-21-37)31-22-34-32-9-5-4-8-30(31)32/h1-9,14-17,22,24-26,34H,10-13,18-21,23H2,(H2,35,36,38)
InChIKeyLVVMNOOTAMVYDG-UHFFFAOYSA-N
XLogP7.52
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea with MolForge

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Related Compounds

Lanepitant
CID 3086681
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
N-Acetyl-5-benzyloxytryptamine
CID 563605
GR 128107
CID 44208891
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 9829083
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 9999722
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-aminomethyl-phenyl)-piperazin-1-yl]-ethanone
CID 10250834
LY303870;LY-303870;LY 303870
CID 10257218
6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-amino-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10321497
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 10530035
N-[1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 10698096
N-[2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 56653119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea (CID 44534380) is 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is LVVMNOOTAMVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c38-33(36-27-14-16-29(17-15-27)39-28-6-2-1-3-7-28)35-26-12-10-24(11-13-26)23-37-20-18-25(19-21-37)31-22-34-32-9-5-4-8-30(31)32/h1-9,14-17,22,24-26,34H,10-13,18-21,23H2,(H2,35,36,38).
What are the key properties of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea?
1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 522.69 g/mol, XLogP of 7.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 44534380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).