ethyl 8,8-bis(1H-indol-3-yl)octanoate

C26H30N2O2 — CID 66986985

IUPACethyl 8,8-bis(1H-indol-3-yl)octanoate
SMILESCCOC(=O)CCCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H30N2O2/c1-2-30-26(29)16-6-4-3-5-11-19(22-17-27-24-14-9-7-12-20(22)24)23-18-28-25-15-10-8-13-21(23)25/h7-10,12-15,17-19,27-28H,2-6,11,16H2,1H3
InChIKeyYVCOGFZMJSTMRM-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.68
Rot. Bonds10

About ethyl 8,8-bis(1H-indol-3-yl)octanoate

ethyl 8,8-bis(1H-indol-3-yl)octanoate (PubChem CID 66986985) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 8,8-bis(1H-indol-3-yl)octanoate.

Molecular Properties

Compound Nameethyl 8,8-bis(1H-indol-3-yl)octanoate
PubChem CID66986985
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Nameethyl 8,8-bis(1H-indol-3-yl)octanoate
SMILESCCOC(=O)CCCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H30N2O2/c1-2-30-26(29)16-6-4-3-5-11-19(22-17-27-24-14-9-7-12-20(22)24)23-18-28-25-15-10-8-13-21(23)25/h7-10,12-15,17-19,27-28H,2-6,11,16H2,1H3
InChIKeyYVCOGFZMJSTMRM-UHFFFAOYSA-N
XLogP6.68
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.68
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 8,8-bis(1H-indol-3-yl)octanoate?
The IUPAC name of ethyl 8,8-bis(1H-indol-3-yl)octanoate (CID 66986985) is ethyl 8,8-bis(1H-indol-3-yl)octanoate.
What is the SMILES notation for ethyl 8,8-bis(1H-indol-3-yl)octanoate?
The canonical SMILES for ethyl 8,8-bis(1H-indol-3-yl)octanoate is CCOC(=O)CCCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 8,8-bis(1H-indol-3-yl)octanoate?
The InChIKey is YVCOGFZMJSTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-30-26(29)16-6-4-3-5-11-19(22-17-27-24-14-9-7-12-20(22)24)23-18-28-25-15-10-8-13-21(23)25/h7-10,12-15,17-19,27-28H,2-6,11,16H2,1H3.
What are the key properties of ethyl 8,8-bis(1H-indol-3-yl)octanoate?
ethyl 8,8-bis(1H-indol-3-yl)octanoate has a molecular weight of 402.54 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8-bis(1H-indol-3-yl)octanoate is sourced from PubChem (CID 66986985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).