(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H22N4O — CID 11738789

IUPAC(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H]1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C19H22N4O/c20-11-14-4-3-9-23(14)19(24)12-21-13-7-8-18-16(10-13)15-5-1-2-6-17(15)22-18/h1-2,5-6,13-14,21-22H,3-4,7-10,12H2/t13-,14+/m1/s1
InChIKeyJGABNPBFMCLXNH-KGLIPLIRSA-N
MW322.41 g/mol
LogP2.13
Rot. Bonds3

About (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11738789) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11738789
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H]1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C19H22N4O/c20-11-14-4-3-9-23(14)19(24)12-21-13-7-8-18-16(10-13)15-5-1-2-6-17(15)22-18/h1-2,5-6,13-14,21-22H,3-4,7-10,12H2/t13-,14+/m1/s1
InChIKeyJGABNPBFMCLXNH-KGLIPLIRSA-N
XLogP2.13
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11738789) is (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is JGABNPBFMCLXNH-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H22N4O/c20-11-14-4-3-9-23(14)19(24)12-21-13-7-8-18-16(10-13)15-5-1-2-6-17(15)22-18/h1-2,5-6,13-14,21-22H,3-4,7-10,12H2/t13-,14+/m1/s1.
What are the key properties of (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11738789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).