4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid

C23H20Cl2F3N3O3 — CID 130418476

IUPAC4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(CC(F)(F)F)C2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C23H20Cl2F3N3O3/c1-30-17-7-6-16(24)19(25)15(17)10-18(30)20(32)29-22(8-9-31(11-22)12-23(26,27)28)14-4-2-13(3-5-14)21(33)34/h2-7,10H,8-9,11-12H2,1H3,(H,29,32)(H,33,34)
InChIKeyALYZWMAJOHNNQT-UHFFFAOYSA-N
MW514.33 g/mol
LogP5.08
Rot. Bonds5

About 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 130418476) has the molecular formula C23H20Cl2F3N3O3 and a molecular weight of 514.33 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
PubChem CID130418476
Molecular FormulaC23H20Cl2F3N3O3
Molecular Weight514.33 g/mol
Exact Mass513.08
IUPAC Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(CC(F)(F)F)C2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C23H20Cl2F3N3O3/c1-30-17-7-6-16(24)19(25)15(17)10-18(30)20(32)29-22(8-9-31(11-22)12-23(26,27)28)14-4-2-13(3-5-14)21(33)34/h2-7,10H,8-9,11-12H2,1H3,(H,29,32)(H,33,34)
InChIKeyALYZWMAJOHNNQT-UHFFFAOYSA-N
XLogP5.08
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.33
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid (CID 130418476) is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(CC(F)(F)F)C2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is ALYZWMAJOHNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O3/c1-30-17-7-6-16(24)19(25)15(17)10-18(30)20(32)29-22(8-9-31(11-22)12-23(26,27)28)14-4-2-13(3-5-14)21(33)34/h2-7,10H,8-9,11-12H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 514.33 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 130418476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).