6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C34H32F3N3O5 — CID 118951397

IUPAC6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)c(CN(Cc1ccccc1)Cc1ccccc1)cn2C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31N3O3.C2HF3O2/c1-3-24-16-28(32(37)38)31(36)33-30(24)25-14-15-29-27(17-25)26(20-34(29)2)21-35(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23;3-2(4,5)1(6)7/h4-17,20H,3,18-19,21H2,1-2H3,(H,33,36)(H,37,38);(H,6,7)
InChIKeyIPIPYIIKJPZWKC-UHFFFAOYSA-N
MW619.64 g/mol
LogP6.63
Rot. Bonds9

About 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118951397) has the molecular formula C34H32F3N3O5 and a molecular weight of 619.64 g/mol. Its IUPAC name is 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118951397
Molecular FormulaC34H32F3N3O5
Molecular Weight619.64 g/mol
Exact Mass619.23
IUPAC Name6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)c(CN(Cc1ccccc1)Cc1ccccc1)cn2C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31N3O3.C2HF3O2/c1-3-24-16-28(32(37)38)31(36)33-30(24)25-14-15-29-27(17-25)26(20-34(29)2)21-35(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23;3-2(4,5)1(6)7/h4-17,20H,3,18-19,21H2,1-2H3,(H,33,36)(H,37,38);(H,6,7)
InChIKeyIPIPYIIKJPZWKC-UHFFFAOYSA-N
XLogP6.63
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118951397) is 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)c(CN(Cc1ccccc1)Cc1ccccc1)cn2C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IPIPYIIKJPZWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3.C2HF3O2/c1-3-24-16-28(32(37)38)31(36)33-30(24)25-14-15-29-27(17-25)26(20-34(29)2)21-35(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23;3-2(4,5)1(6)7/h4-17,20H,3,18-19,21H2,1-2H3,(H,33,36)(H,37,38);(H,6,7).
What are the key properties of 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 619.64 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118951397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).