methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate

C28H29ClN4O4 — CID 123235052

IUPACmethyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CC(O)CC(n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)O2)nn1
InChIInChI=1S/C28H29ClN4O4/c1-36-28(35)24-16-32(31-30-24)15-22-12-21(34)13-26(37-22)33-14-20(27-23(29)3-2-4-25(27)33)11-17-5-7-18(8-6-17)19-9-10-19/h2-8,14,16,19,21-22,26,34H,9-13,15H2,1H3
InChIKeyNRNUNPDWRJVJMR-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.88
Rot. Bonds7

About methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate

methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate (PubChem CID 123235052) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate
PubChem CID123235052
Molecular FormulaC28H29ClN4O4
Molecular Weight521.02 g/mol
Exact Mass520.19
IUPAC Namemethyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CC(O)CC(n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)O2)nn1
InChIInChI=1S/C28H29ClN4O4/c1-36-28(35)24-16-32(31-30-24)15-22-12-21(34)13-26(37-22)33-14-20(27-23(29)3-2-4-25(27)33)11-17-5-7-18(8-6-17)19-9-10-19/h2-8,14,16,19,21-22,26,34H,9-13,15H2,1H3
InChIKeyNRNUNPDWRJVJMR-UHFFFAOYSA-N
XLogP4.88
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate (CID 123235052) is methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(CC2CC(O)CC(n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)O2)nn1.
What is the InChIKey of methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is NRNUNPDWRJVJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-36-28(35)24-16-32(31-30-24)15-22-12-21(34)13-26(37-22)33-14-20(27-23(29)3-2-4-25(27)33)11-17-5-7-18(8-6-17)19-9-10-19/h2-8,14,16,19,21-22,26,34H,9-13,15H2,1H3.
What are the key properties of methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 521.02 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 123235052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).