ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate

C29H35ClN2O2 — CID 155696921

IUPACethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3Cl)cc21
InChIInChI=1S/C29H35ClN2O2/c1-4-34-28(33)18-32-10-9-22-5-7-24(15-27(22)32)31-26-8-6-23(14-25(26)30)29(3)16-20-11-19(2)12-21(13-20)17-29/h5-10,14-15,19-21,31H,4,11-13,16-18H2,1-3H3
InChIKeyRTNAIJGGZVVPOH-UHFFFAOYSA-N
MW479.06 g/mol
LogP7.71
Rot. Bonds6

About ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate

ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate (PubChem CID 155696921) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate
PubChem CID155696921
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Nameethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3Cl)cc21
InChIInChI=1S/C29H35ClN2O2/c1-4-34-28(33)18-32-10-9-22-5-7-24(15-27(22)32)31-26-8-6-23(14-25(26)30)29(3)16-20-11-19(2)12-21(13-20)17-29/h5-10,14-15,19-21,31H,4,11-13,16-18H2,1-3H3
InChIKeyRTNAIJGGZVVPOH-UHFFFAOYSA-N
XLogP7.71
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate (CID 155696921) is ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate is CCOC(=O)Cn1ccc2ccc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3Cl)cc21.
What is the InChIKey of ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate?
The InChIKey is RTNAIJGGZVVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O2/c1-4-34-28(33)18-32-10-9-22-5-7-24(15-27(22)32)31-26-8-6-23(14-25(26)30)29(3)16-20-11-19(2)12-21(13-20)17-29/h5-10,14-15,19-21,31H,4,11-13,16-18H2,1-3H3.
What are the key properties of ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate?
ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate has a molecular weight of 479.06 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetate is sourced from PubChem (CID 155696921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).