6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid

C25H29NO3 — CID 18684288

IUPAC6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
SMILESCc1ccc2c(c1)C=CC1(O2)N(CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C25H29NO3/c1-18-12-13-22-19(17-18)14-15-25(29-22)24(2,3)20-9-6-7-10-21(20)26(25)16-8-4-5-11-23(27)28/h6-7,9-10,12-15,17H,4-5,8,11,16H2,1-3H3,(H,27,28)
InChIKeyHPVATMQXUIELHZ-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.54
Rot. Bonds6

About 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid

6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid (PubChem CID 18684288) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
PubChem CID18684288
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
SMILESCc1ccc2c(c1)C=CC1(O2)N(CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C25H29NO3/c1-18-12-13-22-19(17-18)14-15-25(29-22)24(2,3)20-9-6-7-10-21(20)26(25)16-8-4-5-11-23(27)28/h6-7,9-10,12-15,17H,4-5,8,11,16H2,1-3H3,(H,27,28)
InChIKeyHPVATMQXUIELHZ-UHFFFAOYSA-N
XLogP5.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.54
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 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid?
The IUPAC name of 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid (CID 18684288) is 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid.
What is the SMILES notation for 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid?
The canonical SMILES for 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid is Cc1ccc2c(c1)C=CC1(O2)N(CCCCCC(=O)O)c2ccccc2C1(C)C.
What is the InChIKey of 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid?
The InChIKey is HPVATMQXUIELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18-12-13-22-19(17-18)14-15-25(29-22)24(2,3)20-9-6-7-10-21(20)26(25)16-8-4-5-11-23(27)28/h6-7,9-10,12-15,17H,4-5,8,11,16H2,1-3H3,(H,27,28).
What are the key properties of 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid?
6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid has a molecular weight of 391.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid is sourced from PubChem (CID 18684288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).