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

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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).