1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid

C32H24F3N5O3 — CID 21194492

IUPAC1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(C(F)(F)F)ccc(OCc3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c21
InChIInChI=1S/C32H24F3N5O3/c1-39-26(30(41)42)19-24-25(32(33,34)35)17-18-27(29(24)39)43-20-28-36-37-38-40(28)31(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,20H2,1H3,(H,41,42)
InChIKeyUBRULSKFNLYCTO-UHFFFAOYSA-N
MW583.57 g/mol
LogP6.30
Rot. Bonds8

About 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid

1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid (PubChem CID 21194492) has the molecular formula C32H24F3N5O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid
PubChem CID21194492
Molecular FormulaC32H24F3N5O3
Molecular Weight583.57 g/mol
Exact Mass583.18
IUPAC Name1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(C(F)(F)F)ccc(OCc3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c21
InChIInChI=1S/C32H24F3N5O3/c1-39-26(30(41)42)19-24-25(32(33,34)35)17-18-27(29(24)39)43-20-28-36-37-38-40(28)31(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,20H2,1H3,(H,41,42)
InChIKeyUBRULSKFNLYCTO-UHFFFAOYSA-N
XLogP6.30
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid (CID 21194492) is 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid is Cn1c(C(=O)O)cc2c(C(F)(F)F)ccc(OCc3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c21.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid?
The InChIKey is UBRULSKFNLYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5O3/c1-39-26(30(41)42)19-24-25(32(33,34)35)17-18-27(29(24)39)43-20-28-36-37-38-40(28)31(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,20H2,1H3,(H,41,42).
What are the key properties of 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid?
1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid has a molecular weight of 583.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 21194492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).