1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea

C24H21F3N4O2 — CID 162541440

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccncc1C
InChIInChI=1S/C24H21F3N4O2/c1-15-13-28-10-8-16(15)14-31-11-9-18-19(4-3-5-21(18)31)29-23(32)30-20-12-17(24(25,26)27)6-7-22(20)33-2/h3-13H,14H2,1-2H3,(H2,29,30,32)
InChIKeyAVFXMZWJBUMHQO-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.06
Rot. Bonds5

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea (PubChem CID 162541440) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea
PubChem CID162541440
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccncc1C
InChIInChI=1S/C24H21F3N4O2/c1-15-13-28-10-8-16(15)14-31-11-9-18-19(4-3-5-21(18)31)29-23(32)30-20-12-17(24(25,26)27)6-7-22(20)33-2/h3-13H,14H2,1-2H3,(H2,29,30,32)
InChIKeyAVFXMZWJBUMHQO-UHFFFAOYSA-N
XLogP6.06
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea (CID 162541440) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccncc1C.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea?
The InChIKey is AVFXMZWJBUMHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15-13-28-10-8-16(15)14-31-11-9-18-19(4-3-5-21(18)31)29-23(32)30-20-12-17(24(25,26)27)6-7-22(20)33-2/h3-13H,14H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea has a molecular weight of 454.45 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea is sourced from PubChem (CID 162541440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).