ethyl 3,3-bis(1H-indol-3-yl)butanoate

C22H22N2O2 — CID 101082068

IUPACethyl 3,3-bis(1H-indol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O2/c1-3-26-21(25)12-22(2,17-13-23-19-10-6-4-8-15(17)19)18-14-24-20-11-7-5-9-16(18)20/h4-11,13-14,23-24H,3,12H2,1-2H3
InChIKeySRKQSZFOSKVGMH-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.91
Rot. Bonds5

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

ethyl 3,3-bis(1H-indol-3-yl)butanoate (PubChem CID 101082068) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 3,3-bis(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(1H-indol-3-yl)butanoate
PubChem CID101082068
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nameethyl 3,3-bis(1H-indol-3-yl)butanoate
SMILESCCOC(=O)CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O2/c1-3-26-21(25)12-22(2,17-13-23-19-10-6-4-8-15(17)19)18-14-24-20-11-7-5-9-16(18)20/h4-11,13-14,23-24H,3,12H2,1-2H3
InChIKeySRKQSZFOSKVGMH-UHFFFAOYSA-N
XLogP4.91
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
Dl-Tryptophan
CID 1148
D-Tryptophan
CID 9060
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Methyl indole-3-acetate
CID 74706
Hypaphorine
CID 442106
2-(2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy-5-(7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)-2,5-cyclohexadiene-1,4-dione
CID 3013166
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 3,3-bis(1H-indol-3-yl)butanoate (CID 101082068) is ethyl 3,3-bis(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 3,3-bis(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 3,3-bis(1H-indol-3-yl)butanoate is CCOC(=O)CC(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3,3-bis(1H-indol-3-yl)butanoate?
The InChIKey is SRKQSZFOSKVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-26-21(25)12-22(2,17-13-23-19-10-6-4-8-15(17)19)18-14-24-20-11-7-5-9-16(18)20/h4-11,13-14,23-24H,3,12H2,1-2H3.
What are the key properties of ethyl 3,3-bis(1H-indol-3-yl)butanoate?
ethyl 3,3-bis(1H-indol-3-yl)butanoate has a molecular weight of 346.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(1H-indol-3-yl)butanoate is sourced from PubChem (CID 101082068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).