4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C15H18F3N3O4 — CID 170159245

IUPAC4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N1CCN(c2cccc3c2CCN3)CC1
InChIInChI=1S/C13H17N3O2.C2HF3O2/c17-13(18)16-8-6-15(7-9-16)12-3-1-2-11-10(12)4-5-14-11;3-2(4,5)1(6)7/h1-3,14H,4-9H2,(H,17,18);(H,6,7)
InChIKeySQGHEPHDNGYGBG-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.09
Rot. Bonds1

About 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170159245) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170159245
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Name4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N1CCN(c2cccc3c2CCN3)CC1
InChIInChI=1S/C13H17N3O2.C2HF3O2/c17-13(18)16-8-6-15(7-9-16)12-3-1-2-11-10(12)4-5-14-11;3-2(4,5)1(6)7/h1-3,14H,4-9H2,(H,17,18);(H,6,7)
InChIKeySQGHEPHDNGYGBG-UHFFFAOYSA-N
XLogP2.09
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 170160254
tert-butyl 2-[4-(2,3-dihydro-1H-indol-4-yl)piperazin-1-yl]acetate
CID 170625428
2-[1-(2,3-dihydro-1H-indol-4-yl)piperidin-3-yl]-2-phenylacetic acid
CID 174604963
5-(4-benzoylpiperazin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 13236332
tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole
CID 176558257
4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
CID 141138614
4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
5-(4,4-dimethylpiperidin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81214740
2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid
CID 20841019
1-(azepan-1-yl)-2-(2,3-dihydro-1H-indol-4-yl)ethanone
CID 115105355
5-[4-(4-aminobenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13243491

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170159245) is 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)N1CCN(c2cccc3c2CCN3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SQGHEPHDNGYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C2HF3O2/c17-13(18)16-8-6-15(7-9-16)12-3-1-2-11-10(12)4-5-14-11;3-2(4,5)1(6)7/h1-3,14H,4-9H2,(H,17,18);(H,6,7).
What are the key properties of 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 361.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170159245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).