(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C19H16ClF3N4O — CID 167428607

IUPAC(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESC[C@@H](O)Cn1c(Nc2c[nH]c3ccc(Cl)cc23)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16ClF3N4O/c1-10(28)9-27-17-5-2-11(19(21,22)23)6-15(17)25-18(27)26-16-8-24-14-4-3-12(20)7-13(14)16/h2-8,10,24,28H,9H2,1H3,(H,25,26)/t10-/m1/s1
InChIKeyKMZADCXEAGDOKJ-SNVBAGLBSA-N
MW408.81 g/mol
LogP5.31
Rot. Bonds4

About (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 167428607) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
PubChem CID167428607
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESC[C@@H](O)Cn1c(Nc2c[nH]c3ccc(Cl)cc23)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16ClF3N4O/c1-10(28)9-27-17-5-2-11(19(21,22)23)6-15(17)25-18(27)26-16-8-24-14-4-3-12(20)7-13(14)16/h2-8,10,24,28H,9H2,1H3,(H,25,26)/t10-/m1/s1
InChIKeyKMZADCXEAGDOKJ-SNVBAGLBSA-N
XLogP5.31
TPSA65.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 167428607) is (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is C[C@@H](O)Cn1c(Nc2c[nH]c3ccc(Cl)cc23)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is KMZADCXEAGDOKJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c1-10(28)9-27-17-5-2-11(19(21,22)23)6-15(17)25-18(27)26-16-8-24-14-4-3-12(20)7-13(14)16/h2-8,10,24,28H,9H2,1H3,(H,25,26)/t10-/m1/s1.
What are the key properties of (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
(2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 408.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(5-chloro-1H-indol-3-yl)amino]-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 167428607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).