4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride

C20H22ClN5O4 — CID 174467911

IUPAC4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride
SMILESCl.[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)nc1
InChIInChI=1S/C20H21N5O4.ClH/c1-11(24(2)3)8-15(21)19(26)12-4-6-17(22-10-12)18-14-9-13(25(28)29)5-7-16(14)23-20(18)27;/h4-7,9-11,21,23,27H,8H2,1-3H3;1H/b21-15+;
InChIKeyAANQIHKPICZQSY-NEMIEIFKSA-N
MW431.88 g/mol
LogP3.81
Rot. Bonds7

About 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride

4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride (PubChem CID 174467911) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride
PubChem CID174467911
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride
SMILESCl.[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)nc1
InChIInChI=1S/C20H21N5O4.ClH/c1-11(24(2)3)8-15(21)19(26)12-4-6-17(22-10-12)18-14-9-13(25(28)29)5-7-16(14)23-20(18)27;/h4-7,9-11,21,23,27H,8H2,1-3H3;1H/b21-15+;
InChIKeyAANQIHKPICZQSY-NEMIEIFKSA-N
XLogP3.81
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-{[2-(1H-Indol-3-YL)ethyl]amino}-5-nitrobenzoic acid
CID 24849961
5-nitro-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one
CID 135418376
5-nitro-1H-indole-3-carboxylic acid
CID 248136
N-[(4-hydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 10688438
N-[(3-hydroxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 10783251
N-[2-(4-hydroxyphenyl)ethyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 44310682
7-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride
CID 44529489
N-(4-hydroxyphenyl)-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 10496259
US20240002339, Example 24
CID 171034134
5-Nitro-1-(3-phenylpropyl)indole-3-carboxylic acid
CID 164618699
3-(4-Hydroxyphenyl)-2-(2-(5-nitro-1H-indol-3-yl)-2-oxoacetamido)propanoic acid
CID 355076
US20240002339, Example 56
CID 170655453

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride?
The IUPAC name of 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride (CID 174467911) is 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride.
What is the SMILES notation for 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride?
The canonical SMILES for 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride is Cl.[H]/N=C(\CC(C)N(C)C)C(=O)c1ccc(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)nc1.
What is the InChIKey of 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride?
The InChIKey is AANQIHKPICZQSY-NEMIEIFKSA-N. The full InChI is InChI=1S/C20H21N5O4.ClH/c1-11(24(2)3)8-15(21)19(26)12-4-6-17(22-10-12)18-14-9-13(25(28)29)5-7-16(14)23-20(18)27;/h4-7,9-11,21,23,27H,8H2,1-3H3;1H/b21-15+;.
What are the key properties of 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride?
4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride has a molecular weight of 431.88 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[6-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-pyridinyl]-2-iminopentan-1-one;hydrochloride is sourced from PubChem (CID 174467911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).