3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C27H29F4N3O6 — CID 53258752

IUPAC3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)O)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28FN3O4.C2HF3O2/c1-33-12-11-29-15-20(23-18(25(31)32)3-2-4-22(23)29)24(30)28-9-7-17(8-10-28)19-13-16(14-27)5-6-21(19)26;3-2(4,5)1(6)7/h2-6,13,15,17H,7-12,14,27H2,1H3,(H,31,32);(H,6,7)
InChIKeySDHMMOBIHWZNLW-UHFFFAOYSA-N
MW567.54 g/mol
LogP4.24
Rot. Bonds7

About 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 53258752) has the molecular formula C27H29F4N3O6 and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID53258752
Molecular FormulaC27H29F4N3O6
Molecular Weight567.54 g/mol
Exact Mass567.20
IUPAC Name3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)O)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28FN3O4.C2HF3O2/c1-33-12-11-29-15-20(23-18(25(31)32)3-2-4-22(23)29)24(30)28-9-7-17(8-10-28)19-13-16(14-27)5-6-21(19)26;3-2(4,5)1(6)7/h2-6,13,15,17H,7-12,14,27H2,1H3,(H,31,32);(H,6,7)
InChIKeySDHMMOBIHWZNLW-UHFFFAOYSA-N
XLogP4.24
TPSA135.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 53258752) is 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)O)cccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SDHMMOBIHWZNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4.C2HF3O2/c1-33-12-11-29-15-20(23-18(25(31)32)3-2-4-22(23)29)24(30)28-9-7-17(8-10-28)19-13-16(14-27)5-6-21(19)26;3-2(4,5)1(6)7/h2-6,13,15,17H,7-12,14,27H2,1H3,(H,31,32);(H,6,7).
What are the key properties of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53258752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).