2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid

C41H55NO3 — CID 71216292

IUPAC2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)N1c2ccccc2C(C)(C)C12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C41H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-37(39(43)44)42-36-26-22-21-25-35(36)40(2,3)41(42)31-30-34-33-24-20-19-23-32(33)28-29-38(34)45-41/h19-26,28-31,37H,4-18,27H2,1-3H3,(H,43,44)
InChIKeyXBBNIZXBRVMUGZ-UHFFFAOYSA-N
MW609.90 g/mol
LogP11.45
Rot. Bonds18

About 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid

2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid (PubChem CID 71216292) has the molecular formula C41H55NO3 and a molecular weight of 609.90 g/mol. Its IUPAC name is 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid.

Molecular Properties

Compound Name2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid
PubChem CID71216292
Molecular FormulaC41H55NO3
Molecular Weight609.90 g/mol
Exact Mass609.42
IUPAC Name2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)N1c2ccccc2C(C)(C)C12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C41H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-37(39(43)44)42-36-26-22-21-25-35(36)40(2,3)41(42)31-30-34-33-24-20-19-23-32(33)28-29-38(34)45-41/h19-26,28-31,37H,4-18,27H2,1-3H3,(H,43,44)
InChIKeyXBBNIZXBRVMUGZ-UHFFFAOYSA-N
XLogP11.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.90
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid?
The IUPAC name of 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid (CID 71216292) is 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid.
What is the SMILES notation for 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid?
The canonical SMILES for 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid is CCCCCCCCCCCCCCCCCC(C(=O)O)N1c2ccccc2C(C)(C)C12C=Cc1c(ccc3ccccc13)O2.
What is the InChIKey of 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid?
The InChIKey is XBBNIZXBRVMUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-37(39(43)44)42-36-26-22-21-25-35(36)40(2,3)41(42)31-30-34-33-24-20-19-23-32(33)28-29-38(34)45-41/h19-26,28-31,37H,4-18,27H2,1-3H3,(H,43,44).
What are the key properties of 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid?
2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid has a molecular weight of 609.90 g/mol, XLogP of 11.45, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid is sourced from PubChem (CID 71216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).