5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole

C24H24N2O3S — CID 173115576

IUPAC5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole
SMILESCCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C24H24N2O3S/c1-3-11-29-21-10-9-19(22-20-12-15(2)14-25-24(20)26-23(21)22)16-5-4-6-18(13-16)30(27,28)17-7-8-17/h4-6,9-10,12-14,17H,3,7-8,11H2,1-2H3,(H,25,26)
InChIKeyHJLTVPGKTPUXKF-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.42
Rot. Bonds6

About 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole

5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole (PubChem CID 173115576) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole
PubChem CID173115576
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole
SMILESCCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C24H24N2O3S/c1-3-11-29-21-10-9-19(22-20-12-15(2)14-25-24(20)26-23(21)22)16-5-4-6-18(13-16)30(27,28)17-7-8-17/h4-6,9-10,12-14,17H,3,7-8,11H2,1-2H3,(H,25,26)
InChIKeyHJLTVPGKTPUXKF-UHFFFAOYSA-N
XLogP5.42
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 58374562
4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 162644828
2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162663451
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 25254425
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467331
5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467478
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168870260
US10647694, Example 30
CID 155489925
2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate
CID 25019316
2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
CID 25019317
2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
CID 25019565
2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
CID 25019566

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole?
The IUPAC name of 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole (CID 173115576) is 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole?
The canonical SMILES for 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole is CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12.
What is the InChIKey of 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole?
The InChIKey is HJLTVPGKTPUXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-3-11-29-21-10-9-19(22-20-12-15(2)14-25-24(20)26-23(21)22)16-5-4-6-18(13-16)30(27,28)17-7-8-17/h4-6,9-10,12-14,17H,3,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole?
5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole has a molecular weight of 420.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 173115576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).