1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea

C26H27N5O3 — CID 87629813

IUPAC1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
SMILESC#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc(NC(=O)Nc3ccc(C(C)=O)cc3)cc12
InChIInChI=1S/C26H27N5O3/c1-3-21-5-4-12-31(21)25(33)23(27)13-18-15-28-24-11-10-20(14-22(18)24)30-26(34)29-19-8-6-17(7-9-19)16(2)32/h1,6-11,14-15,21,23,28H,4-5,12-13,27H2,2H3,(H2,29,30,34)
InChIKeySELSXNVQVBTNBE-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.51
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea

1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea (PubChem CID 87629813) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
PubChem CID87629813
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
SMILESC#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc(NC(=O)Nc3ccc(C(C)=O)cc3)cc12
InChIInChI=1S/C26H27N5O3/c1-3-21-5-4-12-31(21)25(33)23(27)13-18-15-28-24-11-10-20(14-22(18)24)30-26(34)29-19-8-6-17(7-9-19)16(2)32/h1,6-11,14-15,21,23,28H,4-5,12-13,27H2,2H3,(H2,29,30,34)
InChIKeySELSXNVQVBTNBE-UHFFFAOYSA-N
XLogP3.51
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
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-[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
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 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea (CID 87629813) is 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea is C#CC1CCCN1C(=O)C(N)Cc1c[nH]c2ccc(NC(=O)Nc3ccc(C(C)=O)cc3)cc12.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea?
The InChIKey is SELSXNVQVBTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-21-5-4-12-31(21)25(33)23(27)13-18-15-28-24-11-10-20(14-22(18)24)30-26(34)29-19-8-6-17(7-9-19)16(2)32/h1,6-11,14-15,21,23,28H,4-5,12-13,27H2,2H3,(H2,29,30,34).
What are the key properties of 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea?
1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea has a molecular weight of 457.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea is sourced from PubChem (CID 87629813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).