9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane

C21H26Cl2N2O — CID 144987858

IUPAC9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane
SMILESCC.COc1cc2c(cc1Cl)c1cc(Cl)ccc1n2C1CCCNCC1
InChIInChI=1S/C19H20Cl2N2O.C2H6/c1-24-19-11-18-15(10-16(19)21)14-9-12(20)4-5-17(14)23(18)13-3-2-7-22-8-6-13;1-2/h4-5,9-11,13,22H,2-3,6-8H2,1H3;1-2H3
InChIKeyZZLQEFNNOSKOPN-UHFFFAOYSA-N
MW393.36 g/mol
LogP6.45
Rot. Bonds2

About 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane

9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane (PubChem CID 144987858) has the molecular formula C21H26Cl2N2O and a molecular weight of 393.36 g/mol. Its IUPAC name is 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane.

Molecular Properties

Compound Name9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane
PubChem CID144987858
Molecular FormulaC21H26Cl2N2O
Molecular Weight393.36 g/mol
Exact Mass392.14
IUPAC Name9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane
SMILESCC.COc1cc2c(cc1Cl)c1cc(Cl)ccc1n2C1CCCNCC1
InChIInChI=1S/C19H20Cl2N2O.C2H6/c1-24-19-11-18-15(10-16(19)21)14-9-12(20)4-5-17(14)23(18)13-3-2-7-22-8-6-13;1-2/h4-5,9-11,13,22H,2-3,6-8H2,1H3;1-2H3
InChIKeyZZLQEFNNOSKOPN-UHFFFAOYSA-N
XLogP6.45
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane?
The IUPAC name of 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane (CID 144987858) is 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane.
What is the SMILES notation for 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane?
The canonical SMILES for 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane is CC.COc1cc2c(cc1Cl)c1cc(Cl)ccc1n2C1CCCNCC1.
What is the InChIKey of 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane?
The InChIKey is ZZLQEFNNOSKOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O.C2H6/c1-24-19-11-18-15(10-16(19)21)14-9-12(20)4-5-17(14)23(18)13-3-2-7-22-8-6-13;1-2/h4-5,9-11,13,22H,2-3,6-8H2,1H3;1-2H3.
What are the key properties of 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane?
9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane has a molecular weight of 393.36 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azepan-4-yl)-3,6-dichloro-2-methoxycarbazole;ethane is sourced from PubChem (CID 144987858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).