N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid

C19H21ClN4O3S — CID 87416470

IUPACN-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid
SMILESClc1ccc(CNc2ccc3c(c2)CCN3)cc1.Cn1ccc(S(=O)(=O)O)n1
InChIInChI=1S/C15H15ClN2.C4H6N2O3S/c16-13-3-1-11(2-4-13)10-18-14-5-6-15-12(9-14)7-8-17-15;1-6-3-2-4(5-6)10(7,8)9/h1-6,9,17-18H,7-8,10H2;2-3H,1H3,(H,7,8,9)
InChIKeyIURNREIHFDQTHG-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.59
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid

N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid (PubChem CID 87416470) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid
PubChem CID87416470
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid
SMILESClc1ccc(CNc2ccc3c(c2)CCN3)cc1.Cn1ccc(S(=O)(=O)O)n1
InChIInChI=1S/C15H15ClN2.C4H6N2O3S/c16-13-3-1-11(2-4-13)10-18-14-5-6-15-12(9-14)7-8-17-15;1-6-3-2-4(5-6)10(7,8)9/h1-6,9,17-18H,7-8,10H2;2-3H,1H3,(H,7,8,9)
InChIKeyIURNREIHFDQTHG-UHFFFAOYSA-N
XLogP3.59
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid (CID 87416470) is N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid is Clc1ccc(CNc2ccc3c(c2)CCN3)cc1.Cn1ccc(S(=O)(=O)O)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid?
The InChIKey is IURNREIHFDQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2.C4H6N2O3S/c16-13-3-1-11(2-4-13)10-18-14-5-6-15-12(9-14)7-8-17-15;1-6-3-2-4(5-6)10(7,8)9/h1-6,9,17-18H,7-8,10H2;2-3H,1H3,(H,7,8,9).
What are the key properties of N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid?
N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid has a molecular weight of 420.92 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indol-5-amine;1-methylpyrazole-3-sulfonic acid is sourced from PubChem (CID 87416470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).