methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate

C28H28FN5O4 — CID 68556821

IUPACmethyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCN3CCOCC3)cn(NC(=O)c3cnc(-c4cccc(F)c4)nc3C)c2c1
InChIInChI=1S/C28H28FN5O4/c1-18-24(16-30-26(31-18)19-4-3-5-22(29)14-19)27(35)32-34-17-21(8-9-33-10-12-38-13-11-33)23-7-6-20(15-25(23)34)28(36)37-2/h3-7,14-17H,8-13H2,1-2H3,(H,32,35)
InChIKeyPLBCEDFNKNTBLB-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.59
Rot. Bonds7

About methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate

methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate (PubChem CID 68556821) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate
PubChem CID68556821
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Namemethyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCN3CCOCC3)cn(NC(=O)c3cnc(-c4cccc(F)c4)nc3C)c2c1
InChIInChI=1S/C28H28FN5O4/c1-18-24(16-30-26(31-18)19-4-3-5-22(29)14-19)27(35)32-34-17-21(8-9-33-10-12-38-13-11-33)23-7-6-20(15-25(23)34)28(36)37-2/h3-7,14-17H,8-13H2,1-2H3,(H,32,35)
InChIKeyPLBCEDFNKNTBLB-UHFFFAOYSA-N
XLogP3.59
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate?
The IUPAC name of methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate (CID 68556821) is methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate is COC(=O)c1ccc2c(CCN3CCOCC3)cn(NC(=O)c3cnc(-c4cccc(F)c4)nc3C)c2c1.
What is the InChIKey of methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate?
The InChIKey is PLBCEDFNKNTBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-18-24(16-30-26(31-18)19-4-3-5-22(29)14-19)27(35)32-34-17-21(8-9-33-10-12-38-13-11-33)23-7-6-20(15-25(23)34)28(36)37-2/h3-7,14-17H,8-13H2,1-2H3,(H,32,35).
What are the key properties of methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate?
methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate is sourced from PubChem (CID 68556821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).