2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid

C21H21F3N4O2 — CID 42653669

IUPAC2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)14-6-7-18(26-12-14)27-8-3-9-28(11-10-27)19(20(29)30)16-13-25-17-5-2-1-4-15(16)17/h1-2,4-7,12-13,19,25H,3,8-11H2,(H,29,30)
InChIKeyQMXLYGVMAQZJFH-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.92
Rot. Bonds4

About 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid

2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 42653669) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID42653669
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)14-6-7-18(26-12-14)27-8-3-9-28(11-10-27)19(20(29)30)16-13-25-17-5-2-1-4-15(16)17/h1-2,4-7,12-13,19,25H,3,8-11H2,(H,29,30)
InChIKeyQMXLYGVMAQZJFH-UHFFFAOYSA-N
XLogP3.92
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 39348983
2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42652505
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 42893259
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31370609
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid (CID 42653669) is 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)C(c1c[nH]c2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QMXLYGVMAQZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)14-6-7-18(26-12-14)27-8-3-9-28(11-10-27)19(20(29)30)16-13-25-17-5-2-1-4-15(16)17/h1-2,4-7,12-13,19,25H,3,8-11H2,(H,29,30).
What are the key properties of 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 418.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 42653669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).