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

C50H52N4O8 — CID 158639288

IUPACpropan-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
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccc(C)cc4)cc3c12.COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4cccc(C)c4)cc3c12
InChIInChI=1S/2C25H26N2O4/c1-15(2)31-25(28)24-20(14-29-4)23-19-11-18(9-10-21(19)27-22(23)12-26-24)30-13-17-7-5-16(3)6-8-17;1-15(2)31-25(28)24-20(14-29-4)23-19-11-18(8-9-21(19)27-22(23)12-26-24)30-13-17-7-5-6-16(3)10-17/h2*5-12,15,27H,13-14H2,1-4H3
InChIKeyIAECAZMAODEZRZ-UHFFFAOYSA-N
MW836.99 g/mol
LogP10.63
Rot. Bonds14

About 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

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 (PubChem CID 158639288) has the molecular formula C50H52N4O8 and a molecular weight of 836.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID158639288
Molecular FormulaC50H52N4O8
Molecular Weight836.99 g/mol
Exact Mass836.38
IUPAC Namepropan-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
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccc(C)cc4)cc3c12.COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4cccc(C)c4)cc3c12
InChIInChI=1S/2C25H26N2O4/c1-15(2)31-25(28)24-20(14-29-4)23-19-11-18(9-10-21(19)27-22(23)12-26-24)30-13-17-7-5-16(3)6-8-17;1-15(2)31-25(28)24-20(14-29-4)23-19-11-18(8-9-21(19)27-22(23)12-26-24)30-13-17-7-5-6-16(3)10-17/h2*5-12,15,27H,13-14H2,1-4H3
InChIKeyIAECAZMAODEZRZ-UHFFFAOYSA-N
XLogP10.63
TPSA146.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462944
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
propan-2-yl 6-(3-cyanophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54192895
2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963822
[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67938701
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
6-[(3-cyanophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462939
propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54488882
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
4-(methoxymethyl)-6-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 177138853
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccc(C)cc4)cc3c12.COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4cccc(C)c4)cc3c12.
What is the InChIKey of 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?
The InChIKey is IAECAZMAODEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N2O4/c1-15(2)31-25(28)24-20(14-29-4)23-19-11-18(9-10-21(19)27-22(23)12-26-24)30-13-17-7-5-16(3)6-8-17;1-15(2)31-25(28)24-20(14-29-4)23-19-11-18(8-9-21(19)27-22(23)12-26-24)30-13-17-7-5-6-16(3)10-17/h2*5-12,15,27H,13-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 836.99 g/mol, XLogP of 10.63, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158639288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).