N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide

C19H20ClFN4O4 — CID 170611255

IUPACN-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide
SMILESO=C(CNC(=O)c1cc2cccc(F)c2[nH]1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C19H20ClFN4O4/c20-8-15(26)13(7-11-4-5-22-18(11)28)24-16(27)9-23-19(29)14-6-10-2-1-3-12(21)17(10)25-14/h1-3,6,11,13,25H,4-5,7-9H2,(H,22,28)(H,23,29)(H,24,27)/t11-,13-/m0/s1
InChIKeyMKSRYLKEUOOUSL-AAEUAGOBSA-N
MW422.84 g/mol
LogP0.86
Rot. Bonds8

About N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide

N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide (PubChem CID 170611255) has the molecular formula C19H20ClFN4O4 and a molecular weight of 422.84 g/mol. Its IUPAC name is N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide
PubChem CID170611255
Molecular FormulaC19H20ClFN4O4
Molecular Weight422.84 g/mol
Exact Mass422.12
IUPAC NameN-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide
SMILESO=C(CNC(=O)c1cc2cccc(F)c2[nH]1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C19H20ClFN4O4/c20-8-15(26)13(7-11-4-5-22-18(11)28)24-16(27)9-23-19(29)14-6-10-2-1-3-12(21)17(10)25-14/h1-3,6,11,13,25H,4-5,7-9H2,(H,22,28)(H,23,29)(H,24,27)/t11-,13-/m0/s1
InChIKeyMKSRYLKEUOOUSL-AAEUAGOBSA-N
XLogP0.86
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide with MolForge

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Related Compounds

7-fluoro-N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 170611284
[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate
CID 170611211
[(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate
CID 170611274
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
5,7-difluoro-N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 170446795
N-[(2S)-4,4-difluoro-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 170431183
7-fluoro-N-[4-fluoro-1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 170431354
7-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 170450311
N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 163226879
[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate;methylcyclopropane
CID 170611210
5,7-difluoro-N-[2-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;2,2-dimethylpropane
CID 170611241
N-[1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167331680

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide (CID 170611255) is N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide is O=C(CNC(=O)c1cc2cccc(F)c2[nH]1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CCl.
What is the InChIKey of N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide?
The InChIKey is MKSRYLKEUOOUSL-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H20ClFN4O4/c20-8-15(26)13(7-11-4-5-22-18(11)28)24-16(27)9-23-19(29)14-6-10-2-1-3-12(21)17(10)25-14/h1-3,6,11,13,25H,4-5,7-9H2,(H,22,28)(H,23,29)(H,24,27)/t11-,13-/m0/s1.
What are the key properties of N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide?
N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide has a molecular weight of 422.84 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 170611255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).