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

C27H35BrN2O4 — CID 11720702

IUPAC1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol
SMILESCOCCN(CCOC)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C27H35BrN2O4/c1-32-14-12-30(13-15-33-2)17-21(31)18-34-22-9-6-19(7-10-22)23-4-3-5-24-25-16-20(28)8-11-26(25)29-27(23)24/h6-11,16,21,23,29,31H,3-5,12-15,17-18H2,1-2H3
InChIKeyJLBRCVSVWYOKGO-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.73
Rot. Bonds12

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

1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol (PubChem CID 11720702) has the molecular formula C27H35BrN2O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol
PubChem CID11720702
Molecular FormulaC27H35BrN2O4
Molecular Weight531.49 g/mol
Exact Mass530.18
IUPAC Name1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol
SMILESCOCCN(CCOC)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C27H35BrN2O4/c1-32-14-12-30(13-15-33-2)17-21(31)18-34-22-9-6-19(7-10-22)23-4-3-5-24-25-16-20(28)8-11-26(25)29-27(23)24/h6-11,16,21,23,29,31H,3-5,12-15,17-18H2,1-2H3
InChIKeyJLBRCVSVWYOKGO-UHFFFAOYSA-N
XLogP4.73
TPSA66.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol (CID 11720702) is 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol is COCCN(CCOC)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.
What is the InChIKey of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol?
The InChIKey is JLBRCVSVWYOKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O4/c1-32-14-12-30(13-15-33-2)17-21(31)18-34-22-9-6-19(7-10-22)23-4-3-5-24-25-16-20(28)8-11-26(25)29-27(23)24/h6-11,16,21,23,29,31H,3-5,12-15,17-18H2,1-2H3.
What are the key properties of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol?
1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol has a molecular weight of 531.49 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 11720702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).