(3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C18H22N4O3 — CID 46885479

IUPAC(3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESN[C@H](C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O)C1CCCN1
InChIInChI=1S/C18H22N4O3/c19-16(13-6-3-7-20-13)17(23)22-9-14-11(8-15(22)18(24)25)10-4-1-2-5-12(10)21-14/h1-2,4-5,13,15-16,20-21H,3,6-9,19H2,(H,24,25)/t13?,15-,16-/m0/s1
InChIKeyJAWUYDZZAALLAM-FMYDAXTQSA-N
MW342.40 g/mol
LogP0.59
Rot. Bonds3

About (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46885479) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46885479
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESN[C@H](C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O)C1CCCN1
InChIInChI=1S/C18H22N4O3/c19-16(13-6-3-7-20-13)17(23)22-9-14-11(8-15(22)18(24)25)10-4-1-2-5-12(10)21-14/h1-2,4-5,13,15-16,20-21H,3,6-9,19H2,(H,24,25)/t13?,15-,16-/m0/s1
InChIKeyJAWUYDZZAALLAM-FMYDAXTQSA-N
XLogP0.59
TPSA111.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46885479) is (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is N[C@H](C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O)C1CCCN1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is JAWUYDZZAALLAM-FMYDAXTQSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-16(13-6-3-7-20-13)17(23)22-9-14-11(8-15(22)18(24)25)10-4-1-2-5-12(10)21-14/h1-2,4-5,13,15-16,20-21H,3,6-9,19H2,(H,24,25)/t13?,15-,16-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-2-pyrrolidin-2-ylacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46885479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).