1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H23F3N4O — CID 130338222

IUPAC1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCn1c(C#CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc2cc(CNC)ccc21
InChIInChI=1S/C23H23F3N4O/c1-3-30-20(14-17-13-16(15-27-2)6-11-21(17)30)5-4-12-28-22(31)29-19-9-7-18(8-10-19)23(24,25)26/h6-11,13-14,27H,3,12,15H2,1-2H3,(H2,28,29,31)
InChIKeyPTBMRTUHPBJLRY-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.57
Rot. Bonds5

About 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 130338222) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID130338222
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCn1c(C#CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc2cc(CNC)ccc21
InChIInChI=1S/C23H23F3N4O/c1-3-30-20(14-17-13-16(15-27-2)6-11-21(17)30)5-4-12-28-22(31)29-19-9-7-18(8-10-19)23(24,25)26/h6-11,13-14,27H,3,12,15H2,1-2H3,(H2,28,29,31)
InChIKeyPTBMRTUHPBJLRY-UHFFFAOYSA-N
XLogP4.57
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline
CID 130353013
1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
CID 130337882
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553652
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol
CID 130338195
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 130338222) is 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea is CCn1c(C#CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc2cc(CNC)ccc21.
What is the InChIKey of 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PTBMRTUHPBJLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-3-30-20(14-17-13-16(15-27-2)6-11-21(17)30)5-4-12-28-22(31)29-19-9-7-18(8-10-19)23(24,25)26/h6-11,13-14,27H,3,12,15H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 428.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130338222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).