9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C22H26N2O2 — CID 22720197

IUPAC9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)OC)c1
InChIInChI=1S/C22H26N2O2/c1-15(25-2)21-14-19(26-3)5-6-20(21)16-4-7-22-17(12-16)13-18-8-9-23-10-11-24(18)22/h4-7,12-15,23H,8-11H2,1-3H3
InChIKeyDQORZBZWGARYFX-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.17
Rot. Bonds4

About 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720197) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720197
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)OC)c1
InChIInChI=1S/C22H26N2O2/c1-15(25-2)21-14-19(26-3)5-6-20(21)16-4-7-22-17(12-16)13-18-8-9-23-10-11-24(18)22/h4-7,12-15,23H,8-11H2,1-3H3
InChIKeyDQORZBZWGARYFX-UHFFFAOYSA-N
XLogP4.17
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720197) is 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)OC)c1.
What is the InChIKey of 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is DQORZBZWGARYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15(25-2)21-14-19(26-3)5-6-20(21)16-4-7-22-17(12-16)13-18-8-9-23-10-11-24(18)22/h4-7,12-15,23H,8-11H2,1-3H3.
What are the key properties of 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 350.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).