methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate

C23H18N4O3 — CID 52994381

IUPACmethyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(CC(C#N)C(=O)Nc3cccc4ncccc34)c12
InChIInChI=1S/C23H18N4O3/c1-30-23(29)17-5-2-9-20-21(17)15(13-26-20)11-14(12-24)22(28)27-19-8-3-7-18-16(19)6-4-10-25-18/h2-10,13-14,26H,11H2,1H3,(H,27,28)
InChIKeyCLZHRMKKIMTMPS-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate

methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate (PubChem CID 52994381) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate
PubChem CID52994381
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Namemethyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(CC(C#N)C(=O)Nc3cccc4ncccc34)c12
InChIInChI=1S/C23H18N4O3/c1-30-23(29)17-5-2-9-20-21(17)15(13-26-20)11-14(12-24)22(28)27-19-8-3-7-18-16(19)6-4-10-25-18/h2-10,13-14,26H,11H2,1H3,(H,27,28)
InChIKeyCLZHRMKKIMTMPS-UHFFFAOYSA-N
XLogP3.82
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 22691580
methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
CID 57305059
methyl N-quinolin-5-ylcarbamate
CID 110734012
2-bromo-N-quinolin-5-ylpropanamide
CID 107902854
2-methylsulfanyl-N-quinolin-5-ylpropanamide
CID 47188211
2,3-dimethyl-4-oxo-4-(quinolin-5-ylamino)butanoic acid
CID 103496081
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 55525549
N-(1H-indol-3-ylmethyl)quinolin-5-amine
CID 60680044
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
propan-2-yl N-(quinolin-5-ylmethyl)carbamate
CID 135387719
methyl benzo[f]quinoline-7-carboxylate
CID 141374435
2-phenoxy-N-quinolin-5-ylpropanamide
CID 18076800

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate (CID 52994381) is methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(CC(C#N)C(=O)Nc3cccc4ncccc34)c12.
What is the InChIKey of methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate?
The InChIKey is CLZHRMKKIMTMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-30-23(29)17-5-2-9-20-21(17)15(13-26-20)11-14(12-24)22(28)27-19-8-3-7-18-16(19)6-4-10-25-18/h2-10,13-14,26H,11H2,1H3,(H,27,28).
What are the key properties of methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate?
methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 52994381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).