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

C16H15N3O3 — CID 8016348

IUPACmethyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H15N3O3/c1-9(16(21)22-2)18-15(20)13-7-11-10-5-3-4-6-12(10)19-14(11)8-17-13/h3-9,19H,1-2H3,(H,18,20)/t9-/m0/s1
InChIKeySGPKQVKGPYNARM-VIFPVBQESA-N
MW297.31 g/mol
LogP2.01
Rot. Bonds3

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

methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (PubChem CID 8016348) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
PubChem CID8016348
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Namemethyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H15N3O3/c1-9(16(21)22-2)18-15(20)13-7-11-10-5-3-4-6-12(10)19-14(11)8-17-13/h3-9,19H,1-2H3,(H,18,20)/t9-/m0/s1
InChIKeySGPKQVKGPYNARM-VIFPVBQESA-N
XLogP2.01
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Indoramin
CID 33625
Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
FG-7142
CID 4375
Indoramin hydrochloride
CID 38102
Tryptamide
CID 65768
Propyl beta-carboline-3-carboxylate
CID 123662
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
Indole-3-acetyl-L-leucine
CID 3945661
2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid
CID 5165230
IAA-L-Ala
CID 644225

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (CID 8016348) is methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The InChIKey is SGPKQVKGPYNARM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15N3O3/c1-9(16(21)22-2)18-15(20)13-7-11-10-5-3-4-6-12(10)19-14(11)8-17-13/h3-9,19H,1-2H3,(H,18,20)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate has a molecular weight of 297.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is sourced from PubChem (CID 8016348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).