methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C24H28N4O4 — CID 659000

IUPACmethyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIInChI=1S/C24H28N4O4/c1-16-14-27(11-12-28(16)17-7-6-8-18(13-17)31-2)15-21(29)26-22-19-9-4-5-10-20(19)25-23(22)24(30)32-3/h4-10,13,16,25H,11-12,14-15H2,1-3H3,(H,26,29)
InChIKeyKEGMKALXJNAYEZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.11
Rot. Bonds6

About methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 659000) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID659000
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIInChI=1S/C24H28N4O4/c1-16-14-27(11-12-28(16)17-7-6-8-18(13-17)31-2)15-21(29)26-22-19-9-4-5-10-20(19)25-23(22)24(30)32-3/h4-10,13,16,25H,11-12,14-15H2,1-3H3,(H,26,29)
InChIKeyKEGMKALXJNAYEZ-UHFFFAOYSA-N
XLogP3.11
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 659000) is methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1.
What is the InChIKey of methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is KEGMKALXJNAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16-14-27(11-12-28(16)17-7-6-8-18(13-17)31-2)15-21(29)26-22-19-9-4-5-10-20(19)25-23(22)24(30)32-3/h4-10,13,16,25H,11-12,14-15H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 659000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).