6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide

C15H19ClN4O4S — CID 174465069

IUPAC6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=S(=O)(O)c1cn(CC2=NCCN2)c2cc(Cl)ccc12
InChIInChI=1S/C12H12ClN3O3S.C3H7NO/c13-8-1-2-9-10(5-8)16(6-11(9)20(17,18)19)7-12-14-3-4-15-12;1-4(2)3-5/h1-2,5-6H,3-4,7H2,(H,14,15)(H,17,18,19);3H,1-2H3
InChIKeyIPKGYZIITNIERJ-UHFFFAOYSA-N
MW386.86 g/mol
LogP1.25
Rot. Bonds4

About 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide

6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide (PubChem CID 174465069) has the molecular formula C15H19ClN4O4S and a molecular weight of 386.86 g/mol. Its IUPAC name is 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide
PubChem CID174465069
Molecular FormulaC15H19ClN4O4S
Molecular Weight386.86 g/mol
Exact Mass386.08
IUPAC Name6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=S(=O)(O)c1cn(CC2=NCCN2)c2cc(Cl)ccc12
InChIInChI=1S/C12H12ClN3O3S.C3H7NO/c13-8-1-2-9-10(5-8)16(6-11(9)20(17,18)19)7-12-14-3-4-15-12;1-4(2)3-5/h1-2,5-6H,3-4,7H2,(H,14,15)(H,17,18,19);3H,1-2H3
InChIKeyIPKGYZIITNIERJ-UHFFFAOYSA-N
XLogP1.25
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide?
The IUPAC name of 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide (CID 174465069) is 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide.
What is the SMILES notation for 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide?
The canonical SMILES for 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide is CN(C)C=O.O=S(=O)(O)c1cn(CC2=NCCN2)c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide?
The InChIKey is IPKGYZIITNIERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S.C3H7NO/c13-8-1-2-9-10(5-8)16(6-11(9)20(17,18)19)7-12-14-3-4-15-12;1-4(2)3-5/h1-2,5-6H,3-4,7H2,(H,14,15)(H,17,18,19);3H,1-2H3.
What are the key properties of 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide?
6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide has a molecular weight of 386.86 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indole-3-sulfonic acid;N,N-dimethylformamide is sourced from PubChem (CID 174465069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).