ethyl 7,7-bis(1H-indol-3-yl)heptanoate

C25H28N2O2 — CID 66986748

IUPACethyl 7,7-bis(1H-indol-3-yl)heptanoate
SMILESCCOC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H28N2O2/c1-2-29-25(28)15-5-3-4-10-18(21-16-26-23-13-8-6-11-19(21)23)22-17-27-24-14-9-7-12-20(22)24/h6-9,11-14,16-18,26-27H,2-5,10,15H2,1H3
InChIKeyXIVLBMLSULBFJW-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.29
Rot. Bonds9

About ethyl 7,7-bis(1H-indol-3-yl)heptanoate

ethyl 7,7-bis(1H-indol-3-yl)heptanoate (PubChem CID 66986748) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 7,7-bis(1H-indol-3-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7,7-bis(1H-indol-3-yl)heptanoate
PubChem CID66986748
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Nameethyl 7,7-bis(1H-indol-3-yl)heptanoate
SMILESCCOC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H28N2O2/c1-2-29-25(28)15-5-3-4-10-18(21-16-26-23-13-8-6-11-19(21)23)22-17-27-24-14-9-7-12-20(22)24/h6-9,11-14,16-18,26-27H,2-5,10,15H2,1H3
InChIKeyXIVLBMLSULBFJW-UHFFFAOYSA-N
XLogP6.29
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.29
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 7,7-bis(1H-indol-3-yl)heptanoate?
The IUPAC name of ethyl 7,7-bis(1H-indol-3-yl)heptanoate (CID 66986748) is ethyl 7,7-bis(1H-indol-3-yl)heptanoate.
What is the SMILES notation for ethyl 7,7-bis(1H-indol-3-yl)heptanoate?
The canonical SMILES for ethyl 7,7-bis(1H-indol-3-yl)heptanoate is CCOC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 7,7-bis(1H-indol-3-yl)heptanoate?
The InChIKey is XIVLBMLSULBFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-29-25(28)15-5-3-4-10-18(21-16-26-23-13-8-6-11-19(21)23)22-17-27-24-14-9-7-12-20(22)24/h6-9,11-14,16-18,26-27H,2-5,10,15H2,1H3.
What are the key properties of ethyl 7,7-bis(1H-indol-3-yl)heptanoate?
ethyl 7,7-bis(1H-indol-3-yl)heptanoate has a molecular weight of 388.51 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-bis(1H-indol-3-yl)heptanoate is sourced from PubChem (CID 66986748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).