1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea

C23H27F3N4O2 — CID 90034750

IUPAC1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea
SMILESCC1(C)CN(c2ccccc2NC(=O)NC2CCNCC2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C23H27F3N4O2/c1-22(2)13-30(20-18(31)8-7-15(19(20)22)23(24,25)26)17-6-4-3-5-16(17)29-21(32)28-14-9-11-27-12-10-14/h3-8,14,27,31H,9-13H2,1-2H3,(H2,28,29,32)
InChIKeyHJUWAJOXBJECBU-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.71
Rot. Bonds3

About 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea

1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea (PubChem CID 90034750) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea
PubChem CID90034750
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea
SMILESCC1(C)CN(c2ccccc2NC(=O)NC2CCNCC2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C23H27F3N4O2/c1-22(2)13-30(20-18(31)8-7-15(19(20)22)23(24,25)26)17-6-4-3-5-16(17)29-21(32)28-14-9-11-27-12-10-14/h3-8,14,27,31H,9-13H2,1-2H3,(H2,28,29,32)
InChIKeyHJUWAJOXBJECBU-UHFFFAOYSA-N
XLogP4.71
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea?
The IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea (CID 90034750) is 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea.
What is the SMILES notation for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea?
The canonical SMILES for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea is CC1(C)CN(c2ccccc2NC(=O)NC2CCNCC2)c2c(O)ccc(C(F)(F)F)c21.
What is the InChIKey of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea?
The InChIKey is HJUWAJOXBJECBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-22(2)13-30(20-18(31)8-7-15(19(20)22)23(24,25)26)17-6-4-3-5-16(17)29-21(32)28-14-9-11-27-12-10-14/h3-8,14,27,31H,9-13H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea?
1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea has a molecular weight of 448.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea is sourced from PubChem (CID 90034750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).