4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide

C20H24N4O6S — CID 165399275

IUPAC4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NCC(=O)CN(CC3CCNC3=O)C(=O)S(C)=O)cc12
InChIInChI=1S/C20H24N4O6S/c1-30-17-5-3-4-15-14(17)8-16(23-15)19(27)22-9-13(25)11-24(20(28)31(2)29)10-12-6-7-21-18(12)26/h3-5,8,12,23H,6-7,9-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyHTQYYXFRRMMBJC-UHFFFAOYSA-N
MW448.50 g/mol
LogP0.41
Rot. Bonds8

About 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide

4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide (PubChem CID 165399275) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide
PubChem CID165399275
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NCC(=O)CN(CC3CCNC3=O)C(=O)S(C)=O)cc12
InChIInChI=1S/C20H24N4O6S/c1-30-17-5-3-4-15-14(17)8-16(23-15)19(27)22-9-13(25)11-24(20(28)31(2)29)10-12-6-7-21-18(12)26/h3-5,8,12,23H,6-7,9-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyHTQYYXFRRMMBJC-UHFFFAOYSA-N
XLogP0.41
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopropyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2-methylpropane
CID 165399344
4-methoxy-N-[2-oxo-3-[(2-oxopyrrolidin-3-yl)methyl-prop-2-ynoylamino]propyl]-1H-indole-2-carboxamide;2-methylpropane
CID 165399233
N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 143139060
N-[2-[[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 156882320
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]pentan-2-yl]-1H-indole-2-carboxamide
CID 167534112
N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 163226918
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane
CID 143139081
ethane;4-methoxy-N-[2-oxo-2-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]ethyl]-1H-indole-2-carboxamide;2-methylpropane
CID 164544338
4-methoxy-N-[2-oxo-2-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]-propan-2-ylamino]ethyl]-1H-indole-2-carboxamide
CID 164544325
N-[2-[[1-cyano-1-(2-hydroxyprop-2-enylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]prop-2-enyl]-4-methoxy-1H-indole-2-carboxamide
CID 166893456
N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide
CID 165384347
4-methoxy-N-[2-[[4-(1,2-oxazol-3-yloxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;2-methylpropane
CID 163226863

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide (CID 165399275) is 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NCC(=O)CN(CC3CCNC3=O)C(=O)S(C)=O)cc12.
What is the InChIKey of 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide?
The InChIKey is HTQYYXFRRMMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-30-17-5-3-4-15-14(17)8-16(23-15)19(27)22-9-13(25)11-24(20(28)31(2)29)10-12-6-7-21-18(12)26/h3-5,8,12,23H,6-7,9-11H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide?
4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[methylsulfinylcarbonyl-[(2-oxopyrrolidin-3-yl)methyl]amino]-2-oxopropyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 165399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).