methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate

C27H27Cl2N3O4 — CID 87596687

IUPACmethyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CCN2C(=O)c1cccnc1Cl)NC1=C(Cl)C(=O)C12CCCCC2
InChIInChI=1S/C27H27Cl2N3O4/c1-36-26(35)19(31-22-21(28)23(33)27(22)10-3-2-4-11-27)15-16-7-8-20-17(14-16)9-13-32(20)25(34)18-6-5-12-30-24(18)29/h5-8,12,14,19,31H,2-4,9-11,13,15H2,1H3
InChIKeyNIALLARZGZAESV-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.60
Rot. Bonds6

About methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate

methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate (PubChem CID 87596687) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate
PubChem CID87596687
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Namemethyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CCN2C(=O)c1cccnc1Cl)NC1=C(Cl)C(=O)C12CCCCC2
InChIInChI=1S/C27H27Cl2N3O4/c1-36-26(35)19(31-22-21(28)23(33)27(22)10-3-2-4-11-27)15-16-7-8-20-17(14-16)9-13-32(20)25(34)18-6-5-12-30-24(18)29/h5-8,12,14,19,31H,2-4,9-11,13,15H2,1H3
InChIKeyNIALLARZGZAESV-UHFFFAOYSA-N
XLogP4.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate with MolForge

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Related Compounds

methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 57065877
1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 45349346
3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 87596239
methyl 3-[1-(2,6-dichlorobenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68842560
ethyl (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl)phenyl]propanoate
CID 87720117
(2-piperidin-1-yl-3-pyridinyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55759909
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 27310580
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352066
2,3-dihydroindol-1-yl-[2-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-3-pyridinyl]methanone
CID 133491606
N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide
CID 123453822
methyl 2-(1-benzoyl-2,3-dihydroindol-5-yl)acetate
CID 10732628
methyl 2-[(2-chloropyridine-3-carbonyl)amino]pentanoate
CID 102561066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate?
The IUPAC name of methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate (CID 87596687) is methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate is COC(=O)C(Cc1ccc2c(c1)CCN2C(=O)c1cccnc1Cl)NC1=C(Cl)C(=O)C12CCCCC2.
What is the InChIKey of methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate?
The InChIKey is NIALLARZGZAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-36-26(35)19(31-22-21(28)23(33)27(22)10-3-2-4-11-27)15-16-7-8-20-17(14-16)9-13-32(20)25(34)18-6-5-12-30-24(18)29/h5-8,12,14,19,31H,2-4,9-11,13,15H2,1H3.
What are the key properties of methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate?
methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate has a molecular weight of 528.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanoate is sourced from PubChem (CID 87596687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).