5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid

C21H24N4O4 — CID 140560628

IUPAC5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)c(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c1
InChIInChI=1S/C21H24N4O4/c26-8-7-24-3-5-25(6-4-24)13-14-1-2-18-15(9-14)11-19(23-18)17-10-16(21(28)29)12-22-20(17)27/h1-2,9-12,23,26H,3-8,13H2,(H,22,27)(H,28,29)
InChIKeyNXDHRFIEGQTNLO-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.33
Rot. Bonds6

About 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid

5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 140560628) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID140560628
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)c(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c1
InChIInChI=1S/C21H24N4O4/c26-8-7-24-3-5-25(6-4-24)13-14-1-2-18-15(9-14)11-19(23-18)17-10-16(21(28)29)12-22-20(17)27/h1-2,9-12,23,26H,3-8,13H2,(H,22,27)(H,28,29)
InChIKeyNXDHRFIEGQTNLO-UHFFFAOYSA-N
XLogP1.33
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 90004363
4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride
CID 68533332
4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one
CID 68807898
7-chloro-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 68531018
bis[4-(furan-2-yl)-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-yl]methanone
CID 175253485
ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
CID 20696666
3-[5-(azetidin-1-ylmethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 10131514
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one
CID 68808865
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
CID 68808859
3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668224
3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
CID 10164597
N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
CID 66852997

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid (CID 140560628) is 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c[nH]c(=O)c(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c1.
What is the InChIKey of 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is NXDHRFIEGQTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-8-7-24-3-5-25(6-4-24)13-14-1-2-18-15(9-14)11-19(23-18)17-10-16(21(28)29)12-22-20(17)27/h1-2,9-12,23,26H,3-8,13H2,(H,22,27)(H,28,29).
What are the key properties of 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid?
5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 140560628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).