1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C20H16BrClF3N3O — CID 155680779

IUPAC1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C20H16BrClF3N3O/c21-10-1-5-17-13(7-10)14-8-11(3-6-18(14)28-17)26-19(29)27-12-2-4-16(22)15(9-12)20(23,24)25/h1-2,4-5,7,9,11,28H,3,6,8H2,(H2,26,27,29)
InChIKeyCGODQHOJUSFKKP-UHFFFAOYSA-N
MW486.72 g/mol
LogP6.28
Rot. Bonds2

About 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 155680779) has the molecular formula C20H16BrClF3N3O and a molecular weight of 486.72 g/mol. Its IUPAC name is 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID155680779
Molecular FormulaC20H16BrClF3N3O
Molecular Weight486.72 g/mol
Exact Mass485.01
IUPAC Name1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C20H16BrClF3N3O/c21-10-1-5-17-13(7-10)14-8-11(3-6-18(14)28-17)26-19(29)27-12-2-4-16(22)15(9-12)20(23,24)25/h1-2,4-5,7,9,11,28H,3,6,8H2,(H2,26,27,29)
InChIKeyCGODQHOJUSFKKP-UHFFFAOYSA-N
XLogP6.28
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 155680803
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155556142
N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,4-dichlorobenzamide
CID 92768183
(2R)-N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4,4,4-trifluoro-2-methylbutanamide
CID 92758575
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155530720
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
1-cyclopropyl-3-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea
CID 113096809
N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide
CID 92758417
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155680800
1-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-phenylurea
CID 113097077
1-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-propan-2-ylurea
CID 113096999
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 155680779) is 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CGODQHOJUSFKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF3N3O/c21-10-1-5-17-13(7-10)14-8-11(3-6-18(14)28-17)26-19(29)27-12-2-4-16(22)15(9-12)20(23,24)25/h1-2,4-5,7,9,11,28H,3,6,8H2,(H2,26,27,29).
What are the key properties of 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 486.72 g/mol, XLogP of 6.28, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155680779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).