[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite

C19H21ClN3O5S- — CID 174706707

IUPAC[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite
SMILESCCCC(C(=O)O)N1c2cccc(N(C)OS(=O)[O-])c2CN1c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O5S/c1-3-5-18(19(24)25)23-17-7-4-6-16(21(2)28-29(26)27)15(17)12-22(23)14-10-8-13(20)9-11-14/h4,6-11,18H,3,5,12H2,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyQJRFQBVHKRBQFV-UHFFFAOYSA-M
MW438.91 g/mol
LogP3.50
Rot. Bonds8

About [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite

[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite (PubChem CID 174706707) has the molecular formula C19H21ClN3O5S- and a molecular weight of 438.91 g/mol. Its IUPAC name is [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite.

Molecular Properties

Compound Name[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite
PubChem CID174706707
Molecular FormulaC19H21ClN3O5S-
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite
SMILESCCCC(C(=O)O)N1c2cccc(N(C)OS(=O)[O-])c2CN1c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O5S/c1-3-5-18(19(24)25)23-17-7-4-6-16(21(2)28-29(26)27)15(17)12-22(23)14-10-8-13(20)9-11-14/h4,6-11,18H,3,5,12H2,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyQJRFQBVHKRBQFV-UHFFFAOYSA-M
XLogP3.50
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite
CID 174803670
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606
[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
CID 175279149
2-[5-[(4-chlorophenyl)methyl]tetrazol-1-yl]pentanoic acid
CID 82226047
2-[(3-chlorophenyl)methoxy]pentanoic acid
CID 83038083
[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite
CID 174693985
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 142749397
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 126275595
2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
CID 57022881
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
1-(1-carboxybutyl)pyrrole-2-carboxylic acid
CID 69470753
2-(2-oxo-1-pyridinyl)pentanoic acid
CID 82032055

Frequently Asked Questions

What is the IUPAC name of [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite?
The IUPAC name of [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite (CID 174706707) is [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite.
What is the SMILES notation for [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite?
The canonical SMILES for [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite is CCCC(C(=O)O)N1c2cccc(N(C)OS(=O)[O-])c2CN1c1ccc(Cl)cc1.
What is the InChIKey of [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite?
The InChIKey is QJRFQBVHKRBQFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22ClN3O5S/c1-3-5-18(19(24)25)23-17-7-4-6-16(21(2)28-29(26)27)15(17)12-22(23)14-10-8-13(20)9-11-14/h4,6-11,18H,3,5,12H2,1-2H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite?
[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite has a molecular weight of 438.91 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite is sourced from PubChem (CID 174706707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).