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

C21H20N2O2 — CID 101485420

IUPACethyl 3,3-bis(1H-indol-3-yl)propanoate
SMILESCCOC(=O)CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O2/c1-2-25-21(24)11-16(17-12-22-19-9-5-3-7-14(17)19)18-13-23-20-10-6-4-8-15(18)20/h3-10,12-13,16,22-23H,2,11H2,1H3
InChIKeySWPHCUZINOSEJA-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.73
Rot. Bonds5

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

ethyl 3,3-bis(1H-indol-3-yl)propanoate (PubChem CID 101485420) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 3,3-bis(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(1H-indol-3-yl)propanoate
PubChem CID101485420
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameethyl 3,3-bis(1H-indol-3-yl)propanoate
SMILESCCOC(=O)CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O2/c1-2-25-21(24)11-16(17-12-22-19-9-5-3-7-14(17)19)18-13-23-20-10-6-4-8-15(18)20/h3-10,12-13,16,22-23H,2,11H2,1H3
InChIKeySWPHCUZINOSEJA-UHFFFAOYSA-N
XLogP4.73
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.73
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
N-Acetyl-L-tryptophan
CID 700653
Indole-3-pyruvic acid
CID 803
N-Acetyltryptophan
CID 2002
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Valyltryptophan
CID 168182
Methyl indole-3-acetate
CID 74706

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3,3-bis(1H-indol-3-yl)propanoate (CID 101485420) is ethyl 3,3-bis(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3-bis(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3,3-bis(1H-indol-3-yl)propanoate is CCOC(=O)CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3,3-bis(1H-indol-3-yl)propanoate?
The InChIKey is SWPHCUZINOSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-25-21(24)11-16(17-12-22-19-9-5-3-7-14(17)19)18-13-23-20-10-6-4-8-15(18)20/h3-10,12-13,16,22-23H,2,11H2,1H3.
What are the key properties of ethyl 3,3-bis(1H-indol-3-yl)propanoate?
ethyl 3,3-bis(1H-indol-3-yl)propanoate has a molecular weight of 332.40 g/mol, XLogP of 4.73, 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)propanoate is sourced from PubChem (CID 101485420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).