methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate

C19H21N3O3 — CID 78302283

IUPACmethyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)
InChIKeyCTOFLACLODXZBA-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.03
Rot. Bonds5

About methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate

methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate (PubChem CID 78302283) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
PubChem CID78302283
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)
InChIKeyCTOFLACLODXZBA-UHFFFAOYSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613
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
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4868674
N-(3-aminopropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 3009464
methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
CID 71546314
N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate (CID 78302283) is methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate is COC(=O)C(CC(C)C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
The InChIKey is CTOFLACLODXZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate has a molecular weight of 339.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate is sourced from PubChem (CID 78302283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).