N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

C24H24N4O5 — CID 4839218

IUPACN-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1cc(NC(=O)C(C)NC(=O)c2cc3c(cn2)[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C24H24N4O5/c1-13(23(29)27-14-9-20(31-2)22(33-4)21(10-14)32-3)26-24(30)18-11-16-15-7-5-6-8-17(15)28-19(16)12-25-18/h5-13,28H,1-4H3,(H,26,30)(H,27,29)
InChIKeyIYXYIPMFIUWBCM-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.50
Rot. Bonds7

About N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 4839218) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID4839218
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC NameN-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1cc(NC(=O)C(C)NC(=O)c2cc3c(cn2)[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C24H24N4O5/c1-13(23(29)27-14-9-20(31-2)22(33-4)21(10-14)32-3)26-24(30)18-11-16-15-7-5-6-8-17(15)28-19(16)12-25-18/h5-13,28H,1-4H3,(H,26,30)(H,27,29)
InChIKeyIYXYIPMFIUWBCM-UHFFFAOYSA-N
XLogP3.50
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4868674
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 8015997
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
N-[1-oxo-1-[(2-oxochromen-6-yl)amino]propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839577
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964731
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217429
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
CID 71546314
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 4839218) is N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is COc1cc(NC(=O)C(C)NC(=O)c2cc3c(cn2)[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is IYXYIPMFIUWBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-13(23(29)27-14-9-20(31-2)22(33-4)21(10-14)32-3)26-24(30)18-11-16-15-7-5-6-8-17(15)28-19(16)12-25-18/h5-13,28H,1-4H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 4839218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).