(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C23H23Cl2N3O3S — CID 55931181

IUPAC(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C23H23Cl2N3O3S/c24-16-5-7-20-17(13-16)18-14-27(11-8-21(18)26-20)23(29)15-4-6-19(25)22(12-15)32(30,31)28-9-2-1-3-10-28/h4-7,12-13,26H,1-3,8-11,14H2
InChIKeyXLASULNDPKIYCT-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.85
Rot. Bonds3

About (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 55931181) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID55931181
Molecular FormulaC23H23Cl2N3O3S
Molecular Weight492.43 g/mol
Exact Mass491.08
IUPAC Name(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C23H23Cl2N3O3S/c24-16-5-7-20-17(13-16)18-14-27(11-8-21(18)26-20)23(29)15-4-6-19(25)22(12-15)32(30,31)28-9-2-1-3-10-28/h4-7,12-13,26H,1-3,8-11,14H2
InChIKeyXLASULNDPKIYCT-UHFFFAOYSA-N
XLogP4.85
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
CID 113089794
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469270
N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide
CID 55931313
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26877544
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56889727

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 55931181) is (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is XLASULNDPKIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c24-16-5-7-20-17(13-16)18-14-27(11-8-21(18)26-20)23(29)15-4-6-19(25)22(12-15)32(30,31)28-9-2-1-3-10-28/h4-7,12-13,26H,1-3,8-11,14H2.
What are the key properties of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 492.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 55931181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).