ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate

C32H27NO4 — CID 67317486

IUPACethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C#CCOc2cccc3ccccc23)c2ccccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C32H27NO4/c1-3-36-32(34)31-28(14-9-21-37-30-16-8-11-24-10-4-5-12-26(24)30)27-13-6-7-15-29(27)33(31)22-23-17-19-25(35-2)20-18-23/h4-8,10-13,15-20H,3,21-22H2,1-2H3
InChIKeyCSFXBWCIXWLKAK-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.46
Rot. Bonds7

About ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate (PubChem CID 67317486) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate
PubChem CID67317486
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C#CCOc2cccc3ccccc23)c2ccccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C32H27NO4/c1-3-36-32(34)31-28(14-9-21-37-30-16-8-11-24-10-4-5-12-26(24)30)27-13-6-7-15-29(27)33(31)22-23-17-19-25(35-2)20-18-23/h4-8,10-13,15-20H,3,21-22H2,1-2H3
InChIKeyCSFXBWCIXWLKAK-UHFFFAOYSA-N
XLogP6.46
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid
CID 25099971
1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid
CID 25099970
1-[3-(4-methoxyphenyl)prop-2-ynoxy]naphthalene
CID 135016241
ethyl 4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 86744180
ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 67316661
ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxoquinoline-3-carbonitrile
CID 166437920
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
2-(4-methoxyphenyl)-N'-(2-naphthalen-1-yloxyacetyl)acetohydrazide
CID 3488640

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate (CID 67317486) is ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate is CCOC(=O)c1c(C#CCOc2cccc3ccccc23)c2ccccc2n1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate?
The InChIKey is CSFXBWCIXWLKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4/c1-3-36-32(34)31-28(14-9-21-37-30-16-8-11-24-10-4-5-12-26(24)30)27-13-6-7-15-29(27)33(31)22-23-17-19-25(35-2)20-18-23/h4-8,10-13,15-20H,3,21-22H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate is sourced from PubChem (CID 67317486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).