3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde

C23H21N3O3S — CID 147733826

IUPAC3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde
SMILESCc1cnc2[nH]c3c(C=O)ccc(-c4cccc(S(=O)(=O)N5CCCC5)c4)c3c2c1
InChIInChI=1S/C23H21N3O3S/c1-15-11-20-21-19(8-7-17(14-27)22(21)25-23(20)24-13-15)16-5-4-6-18(12-16)30(28,29)26-9-2-3-10-26/h4-8,11-14H,2-3,9-10H2,1H3,(H,24,25)
InChIKeyGYYNOKCSASQMAK-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.29
Rot. Bonds4

About 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde

3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde (PubChem CID 147733826) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde
PubChem CID147733826
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde
SMILESCc1cnc2[nH]c3c(C=O)ccc(-c4cccc(S(=O)(=O)N5CCCC5)c4)c3c2c1
InChIInChI=1S/C23H21N3O3S/c1-15-11-20-21-19(8-7-17(14-27)22(21)25-23(20)24-13-15)16-5-4-6-18(12-16)30(28,29)26-9-2-3-10-26/h4-8,11-14H,2-3,9-10H2,1H3,(H,24,25)
InChIKeyGYYNOKCSASQMAK-UHFFFAOYSA-N
XLogP4.29
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole
CID 173115576
3-[8-[3-(dimethylamino)propoxy]-3-methyl-9H-pyrido[2,3-b]indol-5-yl]-N,N-dimethylbenzenesulfonamide
CID 58880084
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde
CID 53220672
2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate
CID 66756342
N-cyclopropyl-N-[3-[3-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-9H-pyrido[2,3-b]indol-5-yl]phenyl]formamide
CID 141247930
N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane
CID 143443084
2-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3415551
2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite
CID 70925136
5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
CID 25018283
2-(3-pyrrolidin-1-ylsulfonylphenyl)pyridin-3-ol
CID 53218283
2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate
CID 162556275
3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate
CID 161424471

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde?
The IUPAC name of 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde (CID 147733826) is 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde.
What is the SMILES notation for 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde?
The canonical SMILES for 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde is Cc1cnc2[nH]c3c(C=O)ccc(-c4cccc(S(=O)(=O)N5CCCC5)c4)c3c2c1.
What is the InChIKey of 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde?
The InChIKey is GYYNOKCSASQMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-11-20-21-19(8-7-17(14-27)22(21)25-23(20)24-13-15)16-5-4-6-18(12-16)30(28,29)26-9-2-3-10-26/h4-8,11-14H,2-3,9-10H2,1H3,(H,24,25).
What are the key properties of 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde?
3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde has a molecular weight of 419.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde is sourced from PubChem (CID 147733826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).