methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate

C21H16ClN3O4 — CID 10112203

IUPACmethyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc2cc(-c3c[nH]c4ccccc34)c(=O)[nH]c2c1Cl
InChIInChI=1S/C21H16ClN3O4/c1-29-18(27)9-17(26)24-16-7-6-11-8-13(21(28)25-20(11)19(16)22)14-10-23-15-5-3-2-4-12(14)15/h2-8,10,23H,9H2,1H3,(H,24,26)(H,25,28)
InChIKeyAJGFFDVEDKVRFQ-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.83
Rot. Bonds4

About methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate

methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate (PubChem CID 10112203) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate
PubChem CID10112203
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Namemethyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc2cc(-c3c[nH]c4ccccc34)c(=O)[nH]c2c1Cl
InChIInChI=1S/C21H16ClN3O4/c1-29-18(27)9-17(26)24-16-7-6-11-8-13(21(28)25-20(11)19(16)22)14-10-23-15-5-3-2-4-12(14)15/h2-8,10,23H,9H2,1H3,(H,24,26)(H,25,28)
InChIKeyAJGFFDVEDKVRFQ-UHFFFAOYSA-N
XLogP3.83
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate with MolForge

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Related Compounds

N-[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]hexanamide
CID 10136109
(3,4-dichlorophenyl)methyl N-[3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]carbamate
CID 10299345
3-phenylpropyl N-[3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]carbamate
CID 10113967
3-(4-hydroxyphenyl)propyl N-[3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]carbamate
CID 10275882
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
N-(6-chloro-2-methyl-3-pyridinyl)-1H-indole-3-carboxamide
CID 107301351
N-(2-chloro-4-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 7926669
methyl 4-chloro-3-[3-(1H-indol-3-yl)propanoylamino]benzoate
CID 29454881
N-(2,4-dimethoxyphenyl)-2-[5-(1H-indol-3-yl)tetrazol-2-yl]acetamide
CID 1454689
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(1H-indol-3-yl)propanamide
CID 55727249
N-(5-chloro-2-methoxyphenyl)-3-(2-oxo-1H-quinolin-3-yl)propanamide
CID 110356008

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate (CID 10112203) is methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc2cc(-c3c[nH]c4ccccc34)c(=O)[nH]c2c1Cl.
What is the InChIKey of methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate?
The InChIKey is AJGFFDVEDKVRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-29-18(27)9-17(26)24-16-7-6-11-8-13(21(28)25-20(11)19(16)22)14-10-23-15-5-3-2-4-12(14)15/h2-8,10,23H,9H2,1H3,(H,24,26)(H,25,28).
What are the key properties of methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate?
methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate has a molecular weight of 409.83 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[8-chloro-3-(1H-indol-3-yl)-2-oxo-1H-quinolin-7-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 10112203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).