1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea

C24H22F3N5O — CID 67950779

IUPAC1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCCNc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccncc1
InChIInChI=1S/C24H22F3N5O/c1-2-29-20-7-6-17(24(25,26)27)14-21(20)31-23(33)30-19-4-3-5-22-18(19)10-13-32(22)15-16-8-11-28-12-9-16/h3-14,29H,2,15H2,1H3,(H2,30,31,33)
InChIKeyUOCVQOATYJDAIU-UHFFFAOYSA-N
MW453.47 g/mol
LogP6.18
Rot. Bonds6

About 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea

1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 67950779) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID67950779
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCCNc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccncc1
InChIInChI=1S/C24H22F3N5O/c1-2-29-20-7-6-17(24(25,26)27)14-21(20)31-23(33)30-19-4-3-5-22-18(19)10-13-32(22)15-16-8-11-28-12-9-16/h3-14,29H,2,15H2,1H3,(H2,30,31,33)
InChIKeyUOCVQOATYJDAIU-UHFFFAOYSA-N
XLogP6.18
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Dihydro-5-methyl-N-3-pyridinylbenzo(1,2-b:4,5-b')dipyrrole-1(2H)-carboxamide
CID 5163
1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea
CID 7616033
SB 200646 hydrochloride
CID 5311422
N-(1-Methyl-1H-indol-5-yl)-N'-3-pyridinylurea
CID 126769
N-[3-fluoro-4-(1-pyrrolidinyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 10022547
3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10338001
1-(2-(4-(5-(aminomethyl)-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)ethyl)imidazolidin-2-one
CID 9932698
1-(4-Fluorophenyl)-3-[1-[2-(2-oxo-1-imidazolidinyl)ethyl]-4-piperidinyl]-1H-indole
CID 11742071
1-(2-{4-[1-(4-Fluoro-phenyl)-6-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11742887
1-(2-{4-[5-Fluoro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006455
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006457

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea (CID 67950779) is 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea is CCNc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccncc1.
What is the InChIKey of 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is UOCVQOATYJDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-2-29-20-7-6-17(24(25,26)27)14-21(20)31-23(33)30-19-4-3-5-22-18(19)10-13-32(22)15-16-8-11-28-12-9-16/h3-14,29H,2,15H2,1H3,(H2,30,31,33).
What are the key properties of 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea?
1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 453.47 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 67950779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).