8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid

C17H15ClF3N3O3 — CID 171930657

IUPAC8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(C2CCNC2)c2[nH]c3ccc(Cl)cc3c2[nH]1
InChIInChI=1S/C15H14ClN3O.C2HF3O2/c16-9-1-2-12-11(5-9)15-14(18-12)10(6-13(20)19-15)8-3-4-17-7-8;3-2(4,5)1(6)7/h1-2,5-6,8,17-18H,3-4,7H2,(H,19,20);(H,6,7)
InChIKeyOUMWSFSZGRUVJB-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.37
Rot. Bonds1

About 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid

8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171930657) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid
PubChem CID171930657
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Name8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(C2CCNC2)c2[nH]c3ccc(Cl)cc3c2[nH]1
InChIInChI=1S/C15H14ClN3O.C2HF3O2/c16-9-1-2-12-11(5-9)15-14(18-12)10(6-13(20)19-15)8-3-4-17-7-8;3-2(4,5)1(6)7/h1-2,5-6,8,17-18H,3-4,7H2,(H,19,20);(H,6,7)
InChIKeyOUMWSFSZGRUVJB-UHFFFAOYSA-N
XLogP3.37
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

US11142526, Example 224
CID 137533215
6-Chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 162662135
6-Chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 162673084
N-[2-(5-chloro-1H-indol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 162406399
5-chloro-3-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68709266
1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one
CID 71557879
1-[6-Chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 71558514
1-[6-Chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
CID 78111170
5-chloro-1H-indole-2-carboxylic acid ((S)-1-pyrrolidin-3-ylmethyl)-amide trifluoro acetate
CID 86608836
1-(6-Chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone
CID 87802177
1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3,3-trifluoropropylamino)ethanone
CID 89541989
1-[6-Chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3,3,3-trifluoropropylamino)ethanone
CID 89541992

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid (CID 171930657) is 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(C2CCNC2)c2[nH]c3ccc(Cl)cc3c2[nH]1.
What is the InChIKey of 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OUMWSFSZGRUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O.C2HF3O2/c16-9-1-2-12-11(5-9)15-14(18-12)10(6-13(20)19-15)8-3-4-17-7-8;3-2(4,5)1(6)7/h1-2,5-6,8,17-18H,3-4,7H2,(H,19,20);(H,6,7).
What are the key properties of 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid?
8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 401.77 g/mol, XLogP of 3.37, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).