5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole

C29H27N3O2 — CID 134489198

IUPAC5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(COCc5ccccc5)C4)nc3)cc21
InChIInChI=1S/C29H27N3O2/c1-32-27-11-12-30-17-26(27)25-9-7-22(15-28(25)32)23-8-10-29(31-16-23)34-24-13-21(14-24)19-33-18-20-5-3-2-4-6-20/h2-12,15-17,21,24H,13-14,18-19H2,1H3
InChIKeyXJMJYTZWOXFUQD-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.16
Rot. Bonds7

About 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole

5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 134489198) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
PubChem CID134489198
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(COCc5ccccc5)C4)nc3)cc21
InChIInChI=1S/C29H27N3O2/c1-32-27-11-12-30-17-26(27)25-9-7-22(15-28(25)32)23-8-10-29(31-16-23)34-24-13-21(14-24)19-33-18-20-5-3-2-4-6-20/h2-12,15-17,21,24H,13-14,18-19H2,1H3
InChIKeyXJMJYTZWOXFUQD-UHFFFAOYSA-N
XLogP6.16
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole (CID 134489198) is 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(COCc5ccccc5)C4)nc3)cc21.
What is the InChIKey of 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is XJMJYTZWOXFUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-32-27-11-12-30-17-26(27)25-9-7-22(15-28(25)32)23-8-10-29(31-16-23)34-24-13-21(14-24)19-33-18-20-5-3-2-4-6-20/h2-12,15-17,21,24H,13-14,18-19H2,1H3.
What are the key properties of 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole?
5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 449.55 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 134489198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).