2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one

C20H19NO2 — CID 40628715

IUPAC2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
SMILESO=C1CCCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H19NO2/c22-19-9-5-4-8-16-17-12-15(10-11-18(17)21-20(16)19)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,21H,4-5,8-9,13H2
InChIKeyBBXXPJUBFUIVRT-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.66
Rot. Bonds3

About 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one

2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one (PubChem CID 40628715) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one.

Molecular Properties

Compound Name2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
PubChem CID40628715
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
SMILESO=C1CCCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H19NO2/c22-19-9-5-4-8-16-17-12-15(10-11-18(17)21-20(16)19)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,21H,4-5,8-9,13H2
InChIKeyBBXXPJUBFUIVRT-UHFFFAOYSA-N
XLogP4.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one?
The IUPAC name of 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one (CID 40628715) is 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one.
What is the SMILES notation for 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one?
The canonical SMILES for 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one is O=C1CCCCc2c1[nH]c1ccc(OCc3ccccc3)cc21.
What is the InChIKey of 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one?
The InChIKey is BBXXPJUBFUIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c22-19-9-5-4-8-16-17-12-15(10-11-18(17)21-20(16)19)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,21H,4-5,8-9,13H2.
What are the key properties of 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one?
2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one has a molecular weight of 305.38 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one is sourced from PubChem (CID 40628715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).