acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)

C56H58N6O8 — CID 52993607

IUPACacetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)
SMILESCC(=O)O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O
InChIInChI=1S/3C18H18N2O2.C2H4O2/c3*1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18;1-2(3)4/h3*2-7,10,17,19-21H,8-9H2,1H3;1H3,(H,3,4)
InChIKeyZQEFYTPJJFYWKW-UHFFFAOYSA-N
MW943.11 g/mol
LogP9.44
Rot. Bonds6

About acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)

acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol) (PubChem CID 52993607) has the molecular formula C56H58N6O8 and a molecular weight of 943.11 g/mol. Its IUPAC name is acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol).

Molecular Properties

Compound Nameacetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)
PubChem CID52993607
Molecular FormulaC56H58N6O8
Molecular Weight943.11 g/mol
Exact Mass942.43
IUPAC Nameacetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)
SMILESCC(=O)O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O
InChIInChI=1S/3C18H18N2O2.C2H4O2/c3*1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18;1-2(3)4/h3*2-7,10,17,19-21H,8-9H2,1H3;1H3,(H,3,4)
InChIKeyZQEFYTPJJFYWKW-UHFFFAOYSA-N
XLogP9.44
TPSA209.14 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.11
LogP ≤ 59.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)?
The IUPAC name of acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol) (CID 52993607) is acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol).
What is the SMILES notation for acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)?
The canonical SMILES for acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol) is CC(=O)O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1O.
What is the InChIKey of acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)?
The InChIKey is ZQEFYTPJJFYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H18N2O2.C2H4O2/c3*1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18;1-2(3)4/h3*2-7,10,17,19-21H,8-9H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol)?
acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol) has a molecular weight of 943.11 g/mol, XLogP of 9.44, 6 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol) is sourced from PubChem (CID 52993607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).