2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane

C26H36F2N4O3 — CID 171840343

IUPAC2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
SMILESCC.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.Nc1ccccc1C(=O)O
InChIInChI=1S/C17H23F2N3O.C7H7NO2.C2H6/c1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;8-6-4-2-1-3-5(6)7(9)10;1-2/h3-4,9,16,20H,5-8,10-11H2,1-2H3;1-4H,8H2,(H,9,10);1-2H3
InChIKeyVORVGDPZQVJXDJ-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.86
Rot. Bonds6

About 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane

2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane (PubChem CID 171840343) has the molecular formula C26H36F2N4O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane.

Molecular Properties

Compound Name2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
PubChem CID171840343
Molecular FormulaC26H36F2N4O3
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
SMILESCC.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.Nc1ccccc1C(=O)O
InChIInChI=1S/C17H23F2N3O.C7H7NO2.C2H6/c1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;8-6-4-2-1-3-5(6)7(9)10;1-2/h3-4,9,16,20H,5-8,10-11H2,1-2H3;1-4H,8H2,(H,9,10);1-2H3
InChIKeyVORVGDPZQVJXDJ-UHFFFAOYSA-N
XLogP4.86
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane 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

4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
CID 171840585
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid
CID 171840608
4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
CID 171840099
2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
CID 171840454
4-[[4-(3-fluoropropyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166460896
4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840795
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840643
2-amino-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
CID 175622748

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane?
The IUPAC name of 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane (CID 171840343) is 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane.
What is the SMILES notation for 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane?
The canonical SMILES for 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane is CC.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane?
The InChIKey is VORVGDPZQVJXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O.C7H7NO2.C2H6/c1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;8-6-4-2-1-3-5(6)7(9)10;1-2/h3-4,9,16,20H,5-8,10-11H2,1-2H3;1-4H,8H2,(H,9,10);1-2H3.
What are the key properties of 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane?
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane has a molecular weight of 490.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane is sourced from PubChem (CID 171840343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).