butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate

C27H30Cl2N2O2 — CID 132513966

IUPACbutyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate
SMILESCCCCOC(=O)CC(c1cn(CC)c2ccc(Cl)cc12)c1cn(CC)c2ccc(Cl)cc12
InChIInChI=1S/C27H30Cl2N2O2/c1-4-7-12-33-27(32)15-20(23-16-30(5-2)25-10-8-18(28)13-21(23)25)24-17-31(6-3)26-11-9-19(29)14-22(24)26/h8-11,13-14,16-17,20H,4-7,12,15H2,1-3H3
InChIKeyCFMBGZPVOBCGJX-UHFFFAOYSA-N
MW485.46 g/mol
LogP7.81
Rot. Bonds9

About butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate

butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate (PubChem CID 132513966) has the molecular formula C27H30Cl2N2O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate
PubChem CID132513966
Molecular FormulaC27H30Cl2N2O2
Molecular Weight485.46 g/mol
Exact Mass484.17
IUPAC Namebutyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate
SMILESCCCCOC(=O)CC(c1cn(CC)c2ccc(Cl)cc12)c1cn(CC)c2ccc(Cl)cc12
InChIInChI=1S/C27H30Cl2N2O2/c1-4-7-12-33-27(32)15-20(23-16-30(5-2)25-10-8-18(28)13-21(23)25)24-17-31(6-3)26-11-9-19(29)14-22(24)26/h8-11,13-14,16-17,20H,4-7,12,15H2,1-3H3
InChIKeyCFMBGZPVOBCGJX-UHFFFAOYSA-N
XLogP7.81
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-chloro-1-ethylindol-3-yl)-2-hydroxyacetate
CID 115073244
2-(5-chloro-1-ethylindol-3-yl)propan-1-amine
CID 117121064
butyl 3-amino-3-(2,4-dichlorophenyl)propanoate
CID 23109963
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
5-chloro-1-ethyl-3-methylindole
CID 23383492
ethyl 2-amino-2-(5-chloro-1-methylindol-3-yl)acetate
CID 115073226
butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
CID 78791515
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
CID 114790068
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate?
The IUPAC name of butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate (CID 132513966) is butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate.
What is the SMILES notation for butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate?
The canonical SMILES for butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate is CCCCOC(=O)CC(c1cn(CC)c2ccc(Cl)cc12)c1cn(CC)c2ccc(Cl)cc12.
What is the InChIKey of butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate?
The InChIKey is CFMBGZPVOBCGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O2/c1-4-7-12-33-27(32)15-20(23-16-30(5-2)25-10-8-18(28)13-21(23)25)24-17-31(6-3)26-11-9-19(29)14-22(24)26/h8-11,13-14,16-17,20H,4-7,12,15H2,1-3H3.
What are the key properties of butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate?
butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate has a molecular weight of 485.46 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-bis(5-chloro-1-ethylindol-3-yl)propanoate is sourced from PubChem (CID 132513966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).