4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline

C22H21N3O2S — CID 161364995

IUPAC4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline
SMILESCCCc1cn(S(=O)(=O)c2cccnc2)c2cc(-c3ccc(N)cc3)ccc12
InChIInChI=1S/C22H21N3O2S/c1-2-4-18-15-25(28(26,27)20-5-3-12-24-14-20)22-13-17(8-11-21(18)22)16-6-9-19(23)10-7-16/h3,5-15H,2,4,23H2,1H3
InChIKeyVPRRVGDHCKTLPM-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.47
Rot. Bonds5

About 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline

4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline (PubChem CID 161364995) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline.

Molecular Properties

Compound Name4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline
PubChem CID161364995
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline
SMILESCCCc1cn(S(=O)(=O)c2cccnc2)c2cc(-c3ccc(N)cc3)ccc12
InChIInChI=1S/C22H21N3O2S/c1-2-4-18-15-25(28(26,27)20-5-3-12-24-14-20)22-13-17(8-11-21(18)22)16-6-9-19(23)10-7-16/h3,5-15H,2,4,23H2,1H3
InChIKeyVPRRVGDHCKTLPM-UHFFFAOYSA-N
XLogP4.47
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindol-6-amine;hydrochloride
CID 142724812
2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate
CID 175317176
[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl N-methylcarbamate
CID 134346738
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
6-(6-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylindole-3-carboxylic acid
CID 134346754
6-(bromomethyl)-3-methyl-1-pyridin-3-ylsulfonylindole
CID 174792264
methyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]carbamate
CID 174792232
3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
CID 58837923
N-[(4-methoxyphenyl)methyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindol-6-amine
CID 174792289
3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
4-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonylaniline
CID 23757270
3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylic acid
CID 134346877

Frequently Asked Questions

What is the IUPAC name of 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline?
The IUPAC name of 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline (CID 161364995) is 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline.
What is the SMILES notation for 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline?
The canonical SMILES for 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline is CCCc1cn(S(=O)(=O)c2cccnc2)c2cc(-c3ccc(N)cc3)ccc12.
What is the InChIKey of 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline?
The InChIKey is VPRRVGDHCKTLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-4-18-15-25(28(26,27)20-5-3-12-24-14-20)22-13-17(8-11-21(18)22)16-6-9-19(23)10-7-16/h3,5-15H,2,4,23H2,1H3.
What are the key properties of 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline?
4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline has a molecular weight of 391.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline is sourced from PubChem (CID 161364995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).