4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one

C22H24N2O3 — CID 3954409

IUPAC4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C
InChIInChI=1S/C22H24N2O3/c1-12(2)21-20-16(15-7-5-6-8-17(15)23-20)9-10-24(21)22(26)19-13(3)11-18(25)27-14(19)4/h5-8,11-12,21,23H,9-10H2,1-4H3
InChIKeyBTYXTOCBXUHDFC-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.13
Rot. Bonds2

About 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one

4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one (PubChem CID 3954409) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one
PubChem CID3954409
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C
InChIInChI=1S/C22H24N2O3/c1-12(2)21-20-16(15-7-5-6-8-17(15)23-20)9-10-24(21)22(26)19-13(3)11-18(25)27-14(19)4/h5-8,11-12,21,23H,9-10H2,1-4H3
InChIKeyBTYXTOCBXUHDFC-UHFFFAOYSA-N
XLogP4.13
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.13
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

Azd-9496
CID 86287635
Neoechinulin A
CID 9996305
Phenyl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 363110
(E)-3-(4-((1R,3R)-2-(2-Fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid
CID 86345430
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indole-3-carboxamide
CID 122491341
2-benzoyl-1-phenyl-2,3,4,9-tetrahydro-1H-beta-carboline
CID 4022553
(R)-4-Ethyl-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione
CID 169724
Npc28848
CID 266552
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 122192190
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 122192191
N-(9-ethylcarbazol-3-yl)-6-oxopyran-3-carboxamide
CID 1932508
Tgf|A-IN-1
CID 11616263

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one?
The IUPAC name of 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one (CID 3954409) is 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one.
What is the SMILES notation for 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one?
The canonical SMILES for 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one is Cc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C.
What is the InChIKey of 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one?
The InChIKey is BTYXTOCBXUHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-12(2)21-20-16(15-7-5-6-8-17(15)23-20)9-10-24(21)22(26)19-13(3)11-18(25)27-14(19)4/h5-8,11-12,21,23H,9-10H2,1-4H3.
What are the key properties of 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one?
4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one has a molecular weight of 364.45 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyran-2-one is sourced from PubChem (CID 3954409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).