(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile

C22H21N5O3 — CID 12002820

IUPAC(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C=O)cn3)cc12
InChIInChI=1S/C22H21N5O3/c23-10-16-2-1-7-27(16)22(29)19(24)8-15-12-25-20-5-4-17(9-18(15)20)30-21-6-3-14(13-28)11-26-21/h3-6,9,11-13,16,19,25H,1-2,7-8,24H2/t16-,19-/m0/s1
InChIKeyZIMQNCWJRPZGTE-LPHOPBHVSA-N
MW403.44 g/mol
LogP2.55
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 12002820) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID12002820
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C=O)cn3)cc12
InChIInChI=1S/C22H21N5O3/c23-10-16-2-1-7-27(16)22(29)19(24)8-15-12-25-20-5-4-17(9-18(15)20)30-21-6-3-14(13-28)11-26-21/h3-6,9,11-13,16,19,25H,1-2,7-8,24H2/t16-,19-/m0/s1
InChIKeyZIMQNCWJRPZGTE-LPHOPBHVSA-N
XLogP2.55
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316
(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 162604169
1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 68942357
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
(2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003410
(4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003503
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 12002820) is (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C=O)cn3)cc12.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZIMQNCWJRPZGTE-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-10-16-2-1-7-27(16)22(29)19(24)8-15-12-25-20-5-4-17(9-18(15)20)30-21-6-3-14(13-28)11-26-21/h3-6,9,11-13,16,19,25H,1-2,7-8,24H2/t16-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 12002820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).