ethyl 6,6-bis(1H-indol-3-yl)hexanoate

C24H26N2O2 — CID 66987112

IUPACethyl 6,6-bis(1H-indol-3-yl)hexanoate
SMILESCCOC(=O)CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H26N2O2/c1-2-28-24(27)14-8-5-9-17(20-15-25-22-12-6-3-10-18(20)22)21-16-26-23-13-7-4-11-19(21)23/h3-4,6-7,10-13,15-17,25-26H,2,5,8-9,14H2,1H3
InChIKeyJCZPGZASVQQEDI-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.90
Rot. Bonds8

About ethyl 6,6-bis(1H-indol-3-yl)hexanoate

ethyl 6,6-bis(1H-indol-3-yl)hexanoate (PubChem CID 66987112) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 6,6-bis(1H-indol-3-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6,6-bis(1H-indol-3-yl)hexanoate
PubChem CID66987112
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Nameethyl 6,6-bis(1H-indol-3-yl)hexanoate
SMILESCCOC(=O)CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H26N2O2/c1-2-28-24(27)14-8-5-9-17(20-15-25-22-12-6-3-10-18(20)22)21-16-26-23-13-7-4-11-19(21)23/h3-4,6-7,10-13,15-17,25-26H,2,5,8-9,14H2,1H3
InChIKeyJCZPGZASVQQEDI-UHFFFAOYSA-N
XLogP5.90
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethyl 6,6-bis(1H-indol-3-yl)hexanoate?
The IUPAC name of ethyl 6,6-bis(1H-indol-3-yl)hexanoate (CID 66987112) is ethyl 6,6-bis(1H-indol-3-yl)hexanoate.
What is the SMILES notation for ethyl 6,6-bis(1H-indol-3-yl)hexanoate?
The canonical SMILES for ethyl 6,6-bis(1H-indol-3-yl)hexanoate is CCOC(=O)CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 6,6-bis(1H-indol-3-yl)hexanoate?
The InChIKey is JCZPGZASVQQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-28-24(27)14-8-5-9-17(20-15-25-22-12-6-3-10-18(20)22)21-16-26-23-13-7-4-11-19(21)23/h3-4,6-7,10-13,15-17,25-26H,2,5,8-9,14H2,1H3.
What are the key properties of ethyl 6,6-bis(1H-indol-3-yl)hexanoate?
ethyl 6,6-bis(1H-indol-3-yl)hexanoate has a molecular weight of 374.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-bis(1H-indol-3-yl)hexanoate is sourced from PubChem (CID 66987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).