(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C19H18ClFN2O3S — CID 6991296

IUPAC(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(F)c(Cl)c1)[C@H]3C
InChIInChI=1S/C19H18ClFN2O3S/c1-11-19-14(15-9-12(26-2)3-6-18(15)22-19)7-8-23(11)27(24,25)13-4-5-17(21)16(20)10-13/h3-6,9-11,22H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyUNIFWDHKNQYPFJ-NSHDSACASA-N
MW408.88 g/mol
LogP4.28
Rot. Bonds3

About (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 6991296) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID6991296
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(F)c(Cl)c1)[C@H]3C
InChIInChI=1S/C19H18ClFN2O3S/c1-11-19-14(15-9-12(26-2)3-6-18(15)22-19)7-8-23(11)27(24,25)13-4-5-17(21)16(20)10-13/h3-6,9-11,22H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyUNIFWDHKNQYPFJ-NSHDSACASA-N
XLogP4.28
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.28
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

2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
CID 145496103
[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 97236322
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166353475
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
[6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol
CID 123252520
6-chloro-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 66911739
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 6991296) is (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(F)c(Cl)c1)[C@H]3C.
What is the InChIKey of (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UNIFWDHKNQYPFJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-11-19-14(15-9-12(26-2)3-6-18(15)22-19)7-8-23(11)27(24,25)13-4-5-17(21)16(20)10-13/h3-6,9-11,22H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 408.88 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 6991296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).