1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one

C39H45N3O4S — CID 123612305

IUPAC1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCC2=C(Cc3ccccc32)C1.CC(C)(C)C(=O)N1CCc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)C1
InChIInChI=1S/C22H24N2O3S.C17H21NO/c1-22(2,3)21(25)23-14-13-18-17-11-7-8-12-19(17)24(20(18)15-23)28(26,27)16-9-5-4-6-10-16;1-17(2,3)16(19)18-9-8-15-13(11-18)10-12-6-4-5-7-14(12)15/h4-12H,13-15H2,1-3H3;4-7H,8-11H2,1-3H3
InChIKeyUAJKWRHEBHNFOS-UHFFFAOYSA-N
MW651.87 g/mol
LogP7.08
Rot. Bonds2

About 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one

1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one (PubChem CID 123612305) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one
PubChem CID123612305
Molecular FormulaC39H45N3O4S
Molecular Weight651.87 g/mol
Exact Mass651.31
IUPAC Name1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCC2=C(Cc3ccccc32)C1.CC(C)(C)C(=O)N1CCc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)C1
InChIInChI=1S/C22H24N2O3S.C17H21NO/c1-22(2,3)21(25)23-14-13-18-17-11-7-8-12-19(17)24(20(18)15-23)28(26,27)16-9-5-4-6-10-16;1-17(2,3)16(19)18-9-8-15-13(11-18)10-12-6-4-5-7-14(12)15/h4-12H,13-15H2,1-3H3;4-7H,8-11H2,1-3H3
InChIKeyUAJKWRHEBHNFOS-UHFFFAOYSA-N
XLogP7.08
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one?
The IUPAC name of 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one (CID 123612305) is 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one.
What is the SMILES notation for 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one?
The canonical SMILES for 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one is CC(C)(C)C(=O)N1CCC2=C(Cc3ccccc32)C1.CC(C)(C)C(=O)N1CCc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)C1.
What is the InChIKey of 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one?
The InChIKey is UAJKWRHEBHNFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S.C17H21NO/c1-22(2,3)21(25)23-14-13-18-17-11-7-8-12-19(17)24(20(18)15-23)28(26,27)16-9-5-4-6-10-16;1-17(2,3)16(19)18-9-8-15-13(11-18)10-12-6-4-5-7-14(12)15/h4-12H,13-15H2,1-3H3;4-7H,8-11H2,1-3H3.
What are the key properties of 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one?
1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one has a molecular weight of 651.87 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one is sourced from PubChem (CID 123612305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).