ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate

C27H29ClN2O2 — CID 155133639

IUPACethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C27H29ClN2O2/c1-2-32-26(31)16-30-8-7-19-3-5-22(13-25(19)30)29-24-6-4-20(12-23(24)28)27-14-17-9-18(15-27)11-21(27)10-17/h3-8,12-13,17-18,21,29H,2,9-11,14-16H2,1H3
InChIKeySIZNHWHHALMHDO-UHFFFAOYSA-N
MW448.99 g/mol
LogP6.68
Rot. Bonds6

About ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate

ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate (PubChem CID 155133639) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate
PubChem CID155133639
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Nameethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C27H29ClN2O2/c1-2-32-26(31)16-30-8-7-19-3-5-22(13-25(19)30)29-24-6-4-20(12-23(24)28)27-14-17-9-18(15-27)11-21(27)10-17/h3-8,12-13,17-18,21,29H,2,9-11,14-16H2,1H3
InChIKeySIZNHWHHALMHDO-UHFFFAOYSA-N
XLogP6.68
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]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-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate (CID 155133639) is ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate is CCOC(=O)Cn1ccc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21.
What is the InChIKey of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate?
The InChIKey is SIZNHWHHALMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-2-32-26(31)16-30-8-7-19-3-5-22(13-25(19)30)29-24-6-4-20(12-23(24)28)27-14-17-9-18(15-27)11-21(27)10-17/h3-8,12-13,17-18,21,29H,2,9-11,14-16H2,1H3.
What are the key properties of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate?
ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate has a molecular weight of 448.99 g/mol, XLogP of 6.68, 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-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetate is sourced from PubChem (CID 155133639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).