1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol

C25H31BrN2O3 — CID 11583951

IUPAC1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol
SMILESCOCCN(C)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C25H31BrN2O3/c1-28(12-13-30-2)15-19(29)16-31-20-9-6-17(7-10-20)21-4-3-5-22-23-14-18(26)8-11-24(23)27-25(21)22/h6-11,14,19,21,27,29H,3-5,12-13,15-16H2,1-2H3
InChIKeyVYXFWROQWZIPQN-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.72
Rot. Bonds9

About 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol

1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol (PubChem CID 11583951) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol
PubChem CID11583951
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol
SMILESCOCCN(C)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C25H31BrN2O3/c1-28(12-13-30-2)15-19(29)16-31-20-9-6-17(7-10-20)21-4-3-5-22-23-14-18(26)8-11-24(23)27-25(21)22/h6-11,14,19,21,27,29H,3-5,12-13,15-16H2,1-2H3
InChIKeyVYXFWROQWZIPQN-UHFFFAOYSA-N
XLogP4.72
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
The IUPAC name of 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol (CID 11583951) is 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
The canonical SMILES for 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol is COCCN(C)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.
What is the InChIKey of 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
The InChIKey is VYXFWROQWZIPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-28(12-13-30-2)15-19(29)16-31-20-9-6-17(7-10-20)21-4-3-5-22-23-14-18(26)8-11-24(23)27-25(21)22/h6-11,14,19,21,27,29H,3-5,12-13,15-16H2,1-2H3.
What are the key properties of 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol?
1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol has a molecular weight of 487.44 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 11583951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).