(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile

C17H19ClN4O — CID 66763237

IUPAC(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCn1ccc2c(Cl)cccc21
InChIInChI=1S/C17H19ClN4O/c18-15-4-1-5-16-14(15)6-9-21(16)10-7-20-12-17(23)22-8-2-3-13(22)11-19/h1,4-6,9,13,20H,2-3,7-8,10,12H2/t13-/m0/s1
InChIKeyIXXKHFCNKDPOQL-ZDUSSCGKSA-N
MW330.82 g/mol
LogP2.40
Rot. Bonds5

About (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66763237) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66763237
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCn1ccc2c(Cl)cccc21
InChIInChI=1S/C17H19ClN4O/c18-15-4-1-5-16-14(15)6-9-21(16)10-7-20-12-17(23)22-8-2-3-13(22)11-19/h1,4-6,9,13,20H,2-3,7-8,10,12H2/t13-/m0/s1
InChIKeyIXXKHFCNKDPOQL-ZDUSSCGKSA-N
XLogP2.40
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-oxo-3-(2-phenylethyl)imidazol-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 174718999
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[2-(5-hydroxypentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 142063765
1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
CID 142063767
(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44606354
(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid
CID 44607037
oxalic acid;1-[2-[2-(2-oxo-3-propan-2-ylimidazolidin-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 56670496
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 66763237) is (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCn1ccc2c(Cl)cccc21.
What is the InChIKey of (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is IXXKHFCNKDPOQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-15-4-1-5-16-14(15)6-9-21(16)10-7-20-12-17(23)22-8-2-3-13(22)11-19/h1,4-6,9,13,20H,2-3,7-8,10,12H2/t13-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 330.82 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66763237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).