ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate

C33H28ClNO5 — CID 21479383

IUPACethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C33H28ClNO5/c1-3-37-33(36)32-31(23-11-9-21(2)10-12-23)26-16-25(38-19-22-7-5-4-6-8-22)13-14-28(26)35(32)18-24-15-29-30(17-27(24)34)40-20-39-29/h4-17H,3,18-20H2,1-2H3
InChIKeyBMMCZNGICVDWSF-UHFFFAOYSA-N
MW554.04 g/mol
LogP7.80
Rot. Bonds8

About ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate (PubChem CID 21479383) has the molecular formula C33H28ClNO5 and a molecular weight of 554.04 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate
PubChem CID21479383
Molecular FormulaC33H28ClNO5
Molecular Weight554.04 g/mol
Exact Mass553.17
IUPAC Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C33H28ClNO5/c1-3-37-33(36)32-31(23-11-9-21(2)10-12-23)26-16-25(38-19-22-7-5-4-6-8-22)13-14-28(26)35(32)18-24-15-29-30(17-27(24)34)40-20-39-29/h4-17H,3,18-20H2,1-2H3
InChIKeyBMMCZNGICVDWSF-UHFFFAOYSA-N
XLogP7.80
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate
CID 21479362
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
CID 21479351
2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid
CID 70099792
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate
CID 70099059
9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445340
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate (CID 21479383) is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is BMMCZNGICVDWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClNO5/c1-3-37-33(36)32-31(23-11-9-21(2)10-12-23)26-16-25(38-19-22-7-5-4-6-8-22)13-14-28(26)35(32)18-24-15-29-30(17-27(24)34)40-20-39-29/h4-17H,3,18-20H2,1-2H3.
What are the key properties of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate?
ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 554.04 g/mol, XLogP of 7.80, 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-(4-methylphenyl)-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 21479383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).