propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate

C25H26N2O4 — CID 54216996

IUPACpropan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCc4cccc(C)c4)c3c12
InChIInChI=1S/C25H26N2O4/c1-15(2)31-25(28)24-18(14-29-4)22-20(12-26-24)27-19-9-6-10-21(23(19)22)30-13-17-8-5-7-16(3)11-17/h5-12,15,27H,13-14H2,1-4H3
InChIKeyPZWQHZUYLSEBGX-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.32
Rot. Bonds7

About propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54216996) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54216996
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namepropan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCc4cccc(C)c4)c3c12
InChIInChI=1S/C25H26N2O4/c1-15(2)31-25(28)24-18(14-29-4)22-20(12-26-24)27-19-9-6-10-21(23(19)22)30-13-17-8-5-7-16(3)11-17/h5-12,15,27H,13-14H2,1-4H3
InChIKeyPZWQHZUYLSEBGX-UHFFFAOYSA-N
XLogP5.32
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
propan-2-yl 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-[(4-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 158639288
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462944
ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54333998
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039441
propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 139713487
ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456197
[5-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67938361

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54216996) is propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCc4cccc(C)c4)c3c12.
What is the InChIKey of propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is PZWQHZUYLSEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(2)31-25(28)24-18(14-29-4)22-20(12-26-24)27-19-9-6-10-21(23(19)22)30-13-17-8-5-7-16(3)11-17/h5-12,15,27H,13-14H2,1-4H3.
What are the key properties of propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54216996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).