1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile

C16H17N5O3 — CID 68940086

IUPAC1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H17N5O3/c17-8-12-2-1-5-20(12)16(22)14(18)6-10-9-19-15-4-3-11(21(23)24)7-13(10)15/h3-4,7,9,12,14,19H,1-2,5-6,18H2
InChIKeyJWRAASMYYIXKGR-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.46
Rot. Bonds4

About 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile

1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 68940086) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID68940086
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H17N5O3/c17-8-12-2-1-5-20(12)16(22)14(18)6-10-9-19-15-4-3-11(21(23)24)7-13(10)15/h3-4,7,9,12,14,19H,1-2,5-6,18H2
InChIKeyJWRAASMYYIXKGR-UHFFFAOYSA-N
XLogP1.46
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
CID 70999217
(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 12002820
1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 68942357
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12002536
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12003709
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316
1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
CID 87629813
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile (CID 68940086) is 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is JWRAASMYYIXKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-8-12-2-1-5-20(12)16(22)14(18)6-10-9-19-15-4-3-11(21(23)24)7-13(10)15/h3-4,7,9,12,14,19H,1-2,5-6,18H2.
What are the key properties of 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile?
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 68940086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).