(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

C27H28N2O6 — CID 18963810

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OCC2COC(C)(C)O2)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIInChI=1S/C27H28N2O6/c1-27(2)34-15-19(35-27)14-33-26(30)25-21(16-31-3)24-20-11-18(32-13-17-7-5-4-6-8-17)9-10-22(20)29-23(24)12-28-25/h4-12,19,29H,13-16H2,1-3H3
InChIKeyISLNTQDXRZGOAL-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.75
Rot. Bonds8

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18963810) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID18963810
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OCC2COC(C)(C)O2)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIInChI=1S/C27H28N2O6/c1-27(2)34-15-19(35-27)14-33-26(30)25-21(16-31-3)24-20-11-18(32-13-17-7-5-4-6-8-17)9-10-22(20)29-23(24)12-28-25/h4-12,19,29H,13-16H2,1-3H3
InChIKeyISLNTQDXRZGOAL-UHFFFAOYSA-N
XLogP4.75
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate (CID 18963810) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OCC2COC(C)(C)O2)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ISLNTQDXRZGOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-27(2)34-15-19(35-27)14-33-26(30)25-21(16-31-3)24-20-11-18(32-13-17-7-5-4-6-8-17)9-10-22(20)29-23(24)12-28-25/h4-12,19,29H,13-16H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18963810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).