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

C30H29N3O4 — CID 175552287

IUPACmethyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccc4[nH]c(C)cc4c3)oc12
InChIInChI=1S/C30H29N3O4/c1-15-11-22(19(5)33-25-9-7-16(2)32-26(25)30(35)36-6)29-23(12-15)27(34)18(4)28(37-29)20-8-10-24-21(14-20)13-17(3)31-24/h7-14,19,31,33H,1-6H3
InChIKeyRXIMSHOMZLCUAV-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.53
Rot. Bonds5

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

methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate (PubChem CID 175552287) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate
PubChem CID175552287
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Namemethyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccc4[nH]c(C)cc4c3)oc12
InChIInChI=1S/C30H29N3O4/c1-15-11-22(19(5)33-25-9-7-16(2)32-26(25)30(35)36-6)29-23(12-15)27(34)18(4)28(37-29)20-8-10-24-21(14-20)13-17(3)31-24/h7-14,19,31,33H,1-6H3
InChIKeyRXIMSHOMZLCUAV-UHFFFAOYSA-N
XLogP6.53
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate (CID 175552287) is methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate is COC(=O)c1nc(C)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccc4[nH]c(C)cc4c3)oc12.
What is the InChIKey of methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate?
The InChIKey is RXIMSHOMZLCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-15-11-22(19(5)33-25-9-7-16(2)32-26(25)30(35)36-6)29-23(12-15)27(34)18(4)28(37-29)20-8-10-24-21(14-20)13-17(3)31-24/h7-14,19,31,33H,1-6H3.
What are the key properties of methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate?
methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 175552287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).