9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

C19H23N3O5 — CID 18609058

IUPAC9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCCOC(=O)CN[C@@H](C)C(=O)n1c2c(c3ccccc31)CCNC2C(=O)O
InChIInChI=1S/C19H23N3O5/c1-3-27-15(23)10-21-11(2)18(24)22-14-7-5-4-6-12(14)13-8-9-20-16(17(13)22)19(25)26/h4-7,11,16,20-21H,3,8-10H2,1-2H3,(H,25,26)/t11-,16?/m0/s1
InChIKeyZQLKBWSFUHFSJQ-CHPOKUKFSA-N
MW373.41 g/mol
LogP1.09
Rot. Bonds6

About 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 18609058) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID18609058
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCCOC(=O)CN[C@@H](C)C(=O)n1c2c(c3ccccc31)CCNC2C(=O)O
InChIInChI=1S/C19H23N3O5/c1-3-27-15(23)10-21-11(2)18(24)22-14-7-5-4-6-12(14)13-8-9-20-16(17(13)22)19(25)26/h4-7,11,16,20-21H,3,8-10H2,1-2H3,(H,25,26)/t11-,16?/m0/s1
InChIKeyZQLKBWSFUHFSJQ-CHPOKUKFSA-N
XLogP1.09
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (CID 18609058) is 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is CCOC(=O)CN[C@@H](C)C(=O)n1c2c(c3ccccc31)CCNC2C(=O)O.
What is the InChIKey of 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is ZQLKBWSFUHFSJQ-CHPOKUKFSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-3-27-15(23)10-21-11(2)18(24)22-14-7-5-4-6-12(14)13-8-9-20-16(17(13)22)19(25)26/h4-7,11,16,20-21H,3,8-10H2,1-2H3,(H,25,26)/t11-,16?/m0/s1.
What are the key properties of 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-[(2-ethoxy-2-oxoethyl)amino]propanoyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 18609058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).