4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid

C20H19ClN4O4S — CID 87416468

IUPAC4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid
SMILESCn1cc(-c2ccc3c(c2)CC(C(=O)NCc2ccc(Cl)cc2)N3)c(S(=O)(=O)O)n1
InChIInChI=1S/C20H19ClN4O4S/c1-25-11-16(20(24-25)30(27,28)29)13-4-7-17-14(8-13)9-18(23-17)19(26)22-10-12-2-5-15(21)6-3-12/h2-8,11,18,23H,9-10H2,1H3,(H,22,26)(H,27,28,29)
InChIKeyVSJKEXZZNOSNIN-UHFFFAOYSA-N
MW446.92 g/mol
LogP2.64
Rot. Bonds5

About 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid

4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid (PubChem CID 87416468) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid
PubChem CID87416468
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid
SMILESCn1cc(-c2ccc3c(c2)CC(C(=O)NCc2ccc(Cl)cc2)N3)c(S(=O)(=O)O)n1
InChIInChI=1S/C20H19ClN4O4S/c1-25-11-16(20(24-25)30(27,28)29)13-4-7-17-14(8-13)9-18(23-17)19(26)22-10-12-2-5-15(21)6-3-12/h2-8,11,18,23H,9-10H2,1H3,(H,22,26)(H,27,28,29)
InChIKeyVSJKEXZZNOSNIN-UHFFFAOYSA-N
XLogP2.64
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(3S)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one
CID 57950660
tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
CID 67062583
[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
CID 67062584
5-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one
CID 67062689
5-[1-[3-Amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-1,3-dihydroindol-2-one
CID 67062690
[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
CID 67532710
[1-(4-Chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
CID 77219869
1-[6-[(4-Chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]-2-methoxyethanone;1-methylpyrazole-3-sulfonic acid
CID 87416466
N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167587
1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167920
1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118178987

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid (CID 87416468) is 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid is Cn1cc(-c2ccc3c(c2)CC(C(=O)NCc2ccc(Cl)cc2)N3)c(S(=O)(=O)O)n1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid?
The InChIKey is VSJKEXZZNOSNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-25-11-16(20(24-25)30(27,28)29)13-4-7-17-14(8-13)9-18(23-17)19(26)22-10-12-2-5-15(21)6-3-12/h2-8,11,18,23H,9-10H2,1H3,(H,22,26)(H,27,28,29).
What are the key properties of 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid?
4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid has a molecular weight of 446.92 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid is sourced from PubChem (CID 87416468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).