[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride

C23H22ClN5O4 — CID 175241530

IUPAC[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)nc1)N1CCCCC1c1cc[nH]c1
InChIInChI=1S/C23H21N5O4.ClH/c29-22-21(17-11-16(28(31)32)5-7-18(17)26-22)19-6-4-15(13-25-19)23(30)27-10-2-1-3-20(27)14-8-9-24-12-14;/h4-9,11-13,20,24,26,29H,1-3,10H2;1H
InChIKeyHZNDDBIBVCAETA-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.96
Rot. Bonds4

About [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride

[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 175241530) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID175241530
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)nc1)N1CCCCC1c1cc[nH]c1
InChIInChI=1S/C23H21N5O4.ClH/c29-22-21(17-11-16(28(31)32)5-7-18(17)26-22)19-6-4-15(13-25-19)23(30)27-10-2-1-3-20(27)14-8-9-24-12-14;/h4-9,11-13,20,24,26,29H,1-3,10H2;1H
InChIKeyHZNDDBIBVCAETA-UHFFFAOYSA-N
XLogP4.96
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride
CID 174467911
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 47019414
[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone
CID 141076280
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone
CID 99792234
(4-nitrophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 10913511
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 86951452
6-[2-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 154807208
2-cyclopentyl-8-nitro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 59316072
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3597746
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
2-hydroxy-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-1H-indole-5-carboxamide
CID 135524927
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 4667909

Frequently Asked Questions

What is the IUPAC name of [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride (CID 175241530) is [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)nc1)N1CCCCC1c1cc[nH]c1.
What is the InChIKey of [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is HZNDDBIBVCAETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4.ClH/c29-22-21(17-11-16(28(31)32)5-7-18(17)26-22)19-6-4-15(13-25-19)23(30)27-10-2-1-3-20(27)14-8-9-24-12-14;/h4-9,11-13,20,24,26,29H,1-3,10H2;1H.
What are the key properties of [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride?
[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 467.91 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-[2-(1H-pyrrol-3-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 175241530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).