N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C25H33N5O4S — CID 166840297

IUPACN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NC(CS(C)(C)C)C(=O)NC(C#N)CC3CC4(CC4)NC3=O)cc12
InChIInChI=1S/C25H33N5O4S/c1-34-21-7-5-6-18-17(21)11-19(28-18)23(32)29-20(14-35(2,3)4)24(33)27-16(13-26)10-15-12-25(8-9-25)30-22(15)31/h5-7,11,15-16,20,28H,8-10,12,14H2,1-4H3,(H,27,33)(H,29,32)(H,30,31)
InChIKeyJSVYYHUJHCTRMZ-UHFFFAOYSA-N
MW499.64 g/mol
LogP2.04
Rot. Bonds9

About N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166840297) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID166840297
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC NameN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NC(CS(C)(C)C)C(=O)NC(C#N)CC3CC4(CC4)NC3=O)cc12
InChIInChI=1S/C25H33N5O4S/c1-34-21-7-5-6-18-17(21)11-19(28-18)23(32)29-20(14-35(2,3)4)24(33)27-16(13-26)10-15-12-25(8-9-25)30-22(15)31/h5-7,11,15-16,20,28H,8-10,12,14H2,1-4H3,(H,27,33)(H,29,32)(H,30,31)
InChIKeyJSVYYHUJHCTRMZ-UHFFFAOYSA-N
XLogP2.04
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-[(2R)-1-[[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 168834335
N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749460
(2R)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163444399
N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 175458554
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163688655
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163919009
N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749439
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163664793
2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
CID 168861047
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-1-oxopent-4-yn-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino]-1-oxopent-4-yn-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 158226273
N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide
CID 162778326
N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167077021

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166840297) is N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CS(C)(C)C)C(=O)NC(C#N)CC3CC4(CC4)NC3=O)cc12.
What is the InChIKey of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is JSVYYHUJHCTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-34-21-7-5-6-18-17(21)11-19(28-18)23(32)29-20(14-35(2,3)4)24(33)27-16(13-26)10-15-12-25(8-9-25)30-22(15)31/h5-7,11,15-16,20,28H,8-10,12,14H2,1-4H3,(H,27,33)(H,29,32)(H,30,31).
What are the key properties of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-1-oxo-3-(trimethyl-λ4-sulfanyl)propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166840297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).