3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C26H29N3O3 — CID 71168875

IUPAC3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC1CCN(CCN2C(=O)c3ccccc3C(C(=O)O)C2c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H29N3O3/c1-17-10-12-28(13-11-17)14-15-29-24(21-16-27-22-9-5-4-6-18(21)22)23(26(31)32)19-7-2-3-8-20(19)25(29)30/h2-9,16-17,23-24,27H,10-15H2,1H3,(H,31,32)
InChIKeySXTCHWZPVAUGII-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.27
Rot. Bonds5

About 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 71168875) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID71168875
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC1CCN(CCN2C(=O)c3ccccc3C(C(=O)O)C2c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H29N3O3/c1-17-10-12-28(13-11-17)14-15-29-24(21-16-27-22-9-5-4-6-18(21)22)23(26(31)32)19-7-2-3-8-20(19)25(29)30/h2-9,16-17,23-24,27H,10-15H2,1H3,(H,31,32)
InChIKeySXTCHWZPVAUGII-UHFFFAOYSA-N
XLogP4.27
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 71168875) is 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC1CCN(CCN2C(=O)c3ccccc3C(C(=O)O)C2c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is SXTCHWZPVAUGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-10-12-28(13-11-17)14-15-29-24(21-16-27-22-9-5-4-6-18(21)22)23(26(31)32)19-7-2-3-8-20(19)25(29)30/h2-9,16-17,23-24,27H,10-15H2,1H3,(H,31,32).
What are the key properties of 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 71168875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).