N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide

C21H27N5O2 — CID 91598331

IUPACN-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
SMILESCCCCC(=O)Nc1ccc2[nH]cc(C[C@H](N)C(=O)N3CCC[C@@H]3C#N)c2c1
InChIInChI=1S/C21H27N5O2/c1-2-3-6-20(27)25-15-7-8-19-17(11-15)14(13-24-19)10-18(23)21(28)26-9-4-5-16(26)12-22/h7-8,11,13,16,18,24H,2-6,9-10,23H2,1H3,(H,25,27)/t16-,18+/m1/s1
InChIKeyLLQQDOXALIQNMV-AEFFLSMTSA-N
MW381.48 g/mol
LogP2.68
Rot. Bonds7

About N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide

N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide (PubChem CID 91598331) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
PubChem CID91598331
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
SMILESCCCCC(=O)Nc1ccc2[nH]cc(C[C@H](N)C(=O)N3CCC[C@@H]3C#N)c2c1
InChIInChI=1S/C21H27N5O2/c1-2-3-6-20(27)25-15-7-8-19-17(11-15)14(13-24-19)10-18(23)21(28)26-9-4-5-16(26)12-22/h7-8,11,13,16,18,24H,2-6,9-10,23H2,1H3,(H,25,27)/t16-,18+/m1/s1
InChIKeyLLQQDOXALIQNMV-AEFFLSMTSA-N
XLogP2.68
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
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
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086
1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
CID 87629813
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
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-[(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-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 12002820
N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide
CID 12002637

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide?
The IUPAC name of N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide (CID 91598331) is N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide.
What is the SMILES notation for N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide?
The canonical SMILES for N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide is CCCCC(=O)Nc1ccc2[nH]cc(C[C@H](N)C(=O)N3CCC[C@@H]3C#N)c2c1.
What is the InChIKey of N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide?
The InChIKey is LLQQDOXALIQNMV-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-3-6-20(27)25-15-7-8-19-17(11-15)14(13-24-19)10-18(23)21(28)26-9-4-5-16(26)12-22/h7-8,11,13,16,18,24H,2-6,9-10,23H2,1H3,(H,25,27)/t16-,18+/m1/s1.
What are the key properties of N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide?
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide has a molecular weight of 381.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide is sourced from PubChem (CID 91598331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).