ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C22H20ClNO6 — CID 122194588

IUPACethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)c(OC)c2)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H20ClNO6/c1-4-30-20(26)18-17(19(25)11-5-8-15(28-2)16(9-11)29-3)22(18)13-10-12(23)6-7-14(13)24-21(22)27/h5-10,17-18H,4H2,1-3H3,(H,24,27)/t17-,18-,22?/m1/s1
InChIKeyRTISTHOUCXSOBT-XWATYHNTSA-N
MW429.86 g/mol
LogP3.24
Rot. Bonds6

About ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 122194588) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID122194588
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Nameethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)c(OC)c2)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H20ClNO6/c1-4-30-20(26)18-17(19(25)11-5-8-15(28-2)16(9-11)29-3)22(18)13-10-12(23)6-7-14(13)24-21(22)27/h5-10,17-18H,4H2,1-3H3,(H,24,27)/t17-,18-,22?/m1/s1
InChIKeyRTISTHOUCXSOBT-XWATYHNTSA-N
XLogP3.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 122194588) is ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)c(OC)c2)C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is RTISTHOUCXSOBT-XWATYHNTSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-4-30-20(26)18-17(19(25)11-5-8-15(28-2)16(9-11)29-3)22(18)13-10-12(23)6-7-14(13)24-21(22)27/h5-10,17-18H,4H2,1-3H3,(H,24,27)/t17-,18-,22?/m1/s1.
What are the key properties of ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 429.86 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3'S)-5-chloro-3'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 122194588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).