(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate

C23H27N3O3 — CID 21187550

IUPAC(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
SMILESCCOc1ccc(COC(=O)c2cc3c(N4CCN(C)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C23H27N3O3/c1-3-28-18-9-7-17(8-10-18)16-29-23(27)21-15-19-20(24-21)5-4-6-22(19)26-13-11-25(2)12-14-26/h4-10,15,24H,3,11-14,16H2,1-2H3
InChIKeyOCYYFUFBKCBMPX-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.68
Rot. Bonds6

About (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate

(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate (PubChem CID 21187550) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
PubChem CID21187550
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
SMILESCCOc1ccc(COC(=O)c2cc3c(N4CCN(C)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C23H27N3O3/c1-3-28-18-9-7-17(8-10-18)16-29-23(27)21-15-19-20(24-21)5-4-6-22(19)26-13-11-25(2)12-14-26/h4-10,15,24H,3,11-14,16H2,1-2H3
InChIKeyOCYYFUFBKCBMPX-UHFFFAOYSA-N
XLogP3.68
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
The IUPAC name of (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate (CID 21187550) is (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
The canonical SMILES for (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate is CCOc1ccc(COC(=O)c2cc3c(N4CCN(C)CC4)cccc3[nH]2)cc1.
What is the InChIKey of (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
The InChIKey is OCYYFUFBKCBMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-28-18-9-7-17(8-10-18)16-29-23(27)21-15-19-20(24-21)5-4-6-22(19)26-13-11-25(2)12-14-26/h4-10,15,24H,3,11-14,16H2,1-2H3.
What are the key properties of (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
(4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 21187550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).