methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate

C29H26ClN3O4 — CID 175552309

IUPACmethyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccc4[nH]c(C)cc4c3)oc12
InChIInChI=1S/C29H26ClN3O4/c1-14-10-20(17(4)32-23-8-9-24(30)33-25(23)29(35)36-5)28-21(11-14)26(34)16(3)27(37-28)18-6-7-22-19(13-18)12-15(2)31-22/h6-13,17,31-32H,1-5H3
InChIKeyJWFDDRJWTXYFKN-UHFFFAOYSA-N
MW516.00 g/mol
LogP6.87
Rot. Bonds5

About methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate

methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate (PubChem CID 175552309) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate
PubChem CID175552309
Molecular FormulaC29H26ClN3O4
Molecular Weight516.00 g/mol
Exact Mass515.16
IUPAC Namemethyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccc4[nH]c(C)cc4c3)oc12
InChIInChI=1S/C29H26ClN3O4/c1-14-10-20(17(4)32-23-8-9-24(30)33-25(23)29(35)36-5)28-21(11-14)26(34)16(3)27(37-28)18-6-7-22-19(13-18)12-15(2)31-22/h6-13,17,31-32H,1-5H3
InChIKeyJWFDDRJWTXYFKN-UHFFFAOYSA-N
XLogP6.87
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate
CID 175552287
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 174170794
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(1H-indol-6-yl)-3,6-dimethylchromen-4-one
CID 169269351
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
CID 174170791
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 170671077

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate (CID 175552309) is methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccc4[nH]c(C)cc4c3)oc12.
What is the InChIKey of methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate?
The InChIKey is JWFDDRJWTXYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c1-14-10-20(17(4)32-23-8-9-24(30)33-25(23)29(35)36-5)28-21(11-14)26(34)16(3)27(37-28)18-6-7-22-19(13-18)12-15(2)31-22/h6-13,17,31-32H,1-5H3.
What are the key properties of methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate?
methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate has a molecular weight of 516.00 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 175552309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).