2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

C24H24N2O6 — CID 18963822

IUPAC2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OCC(O)CO)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIInChI=1S/C24H24N2O6/c1-30-14-19-22-18-9-17(31-12-15-5-3-2-4-6-15)7-8-20(18)26-21(22)10-25-23(19)24(29)32-13-16(28)11-27/h2-10,16,26-28H,11-14H2,1H3
InChIKeyBOBOQCMZXXLGJF-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.95
Rot. Bonds9

About 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18963822) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID18963822
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OCC(O)CO)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIInChI=1S/C24H24N2O6/c1-30-14-19-22-18-9-17(31-12-15-5-3-2-4-6-15)7-8-20(18)26-21(22)10-25-23(19)24(29)32-13-16(28)11-27/h2-10,16,26-28H,11-14H2,1H3
InChIKeyBOBOQCMZXXLGJF-UHFFFAOYSA-N
XLogP2.95
TPSA113.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-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
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963810
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)-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
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462952
ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate
CID 14372941
ethyl 6-[2-(dimethylamino)ethoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138880
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54488882
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate (CID 18963822) is 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OCC(O)CO)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12.
What is the InChIKey of 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BOBOQCMZXXLGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-30-14-19-22-18-9-17(31-12-15-5-3-2-4-6-15)7-8-20(18)26-21(22)10-25-23(19)24(29)32-13-16(28)11-27/h2-10,16,26-28H,11-14H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18963822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).