N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide

C23H24N6O3 — CID 12003316

IUPACN-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c3c2)nc1
InChIInChI=1S/C23H24N6O3/c1-14(30)28-16-4-7-22(27-13-16)32-18-5-6-21-19(10-18)15(12-26-21)9-20(25)23(31)29-8-2-3-17(29)11-24/h4-7,10,12-13,17,20,26H,2-3,8-9,25H2,1H3,(H,28,30)/t17-,20-/m0/s1
InChIKeyBUVFZMNRITXQLB-PXNSSMCTSA-N
MW432.48 g/mol
LogP2.70
Rot. Bonds6

About N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide

N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide (PubChem CID 12003316) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
PubChem CID12003316
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c3c2)nc1
InChIInChI=1S/C23H24N6O3/c1-14(30)28-16-4-7-22(27-13-16)32-18-5-6-21-19(10-18)15(12-26-21)9-20(25)23(31)29-8-2-3-17(29)11-24/h4-7,10,12-13,17,20,26H,2-3,8-9,25H2,1H3,(H,28,30)/t17-,20-/m0/s1
InChIKeyBUVFZMNRITXQLB-PXNSSMCTSA-N
XLogP2.70
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 12002820
(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 162604169
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
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
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-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide?
The IUPAC name of N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide (CID 12003316) is N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide?
The canonical SMILES for N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide is CC(=O)Nc1ccc(Oc2ccc3[nH]cc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c3c2)nc1.
What is the InChIKey of N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide?
The InChIKey is BUVFZMNRITXQLB-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14(30)28-16-4-7-22(27-13-16)32-18-5-6-21-19(10-18)15(12-26-21)9-20(25)23(31)29-8-2-3-17(29)11-24/h4-7,10,12-13,17,20,26H,2-3,8-9,25H2,1H3,(H,28,30)/t17-,20-/m0/s1.
What are the key properties of N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide?
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide has a molecular weight of 432.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide is sourced from PubChem (CID 12003316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).