ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate

C28H26ClNO5 — CID 21479362

IUPACethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate
SMILESCCCOc1ccc2c(c1)c(-c1ccccc1)c(C(=O)OCC)n2Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C28H26ClNO5/c1-3-12-33-20-10-11-23-21(14-20)26(18-8-6-5-7-9-18)27(28(31)32-4-2)30(23)16-19-13-24-25(15-22(19)29)35-17-34-24/h5-11,13-15H,3-4,12,16-17H2,1-2H3
InChIKeyMKGMJOGGVOITLT-UHFFFAOYSA-N
MW491.97 g/mol
LogP6.70
Rot. Bonds8

About ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate (PubChem CID 21479362) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate
PubChem CID21479362
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate
SMILESCCCOc1ccc2c(c1)c(-c1ccccc1)c(C(=O)OCC)n2Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C28H26ClNO5/c1-3-12-33-20-10-11-23-21(14-20)26(18-8-6-5-7-9-18)27(28(31)32-4-2)30(23)16-19-13-24-25(15-22(19)29)35-17-34-24/h5-11,13-15H,3-4,12,16-17H2,1-2H3
InChIKeyMKGMJOGGVOITLT-UHFFFAOYSA-N
XLogP6.70
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate
CID 21479383
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
CID 21479351
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
CID 21476979
ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate
CID 54210504
methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate
CID 54005158
2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223
ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate
CID 142136148
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate
CID 139761015
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
CID 54022882

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate (CID 21479362) is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate is CCCOc1ccc2c(c1)c(-c1ccccc1)c(C(=O)OCC)n2Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate?
The InChIKey is MKGMJOGGVOITLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-3-12-33-20-10-11-23-21(14-20)26(18-8-6-5-7-9-18)27(28(31)32-4-2)30(23)16-19-13-24-25(15-22(19)29)35-17-34-24/h5-11,13-15H,3-4,12,16-17H2,1-2H3.
What are the key properties of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate?
ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate has a molecular weight of 491.97 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate is sourced from PubChem (CID 21479362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).