methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate

C44H43N6O4+ — CID 54155462

IUPACmethyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc([N+]2(c3cc(C(=O)OC)cc4[nH]ccc34)CCN(CCc3c[nH]c4ccccc34)C(CCc3c[nH]c4ccccc34)C2)c2cc[nH]c2c1
InChIInChI=1S/C44H42N6O4/c1-53-43(51)30-21-39-35(13-16-45-39)41(23-30)50(42-24-31(44(52)54-2)22-40-36(42)14-17-46-40)20-19-49(18-15-29-26-48-38-10-6-4-8-34(29)38)32(27-50)12-11-28-25-47-37-9-5-3-7-33(28)37/h3-10,13-14,16-17,21-26,32,47-48H,11-12,15,18-20,27H2,1-2H3,(H-,45,46,51,52)/p+1
InChIKeyDPTWHDAZNIVLNF-UHFFFAOYSA-O
MW719.87 g/mol
LogP8.38
Rot. Bonds10

About methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate

methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate (PubChem CID 54155462) has the molecular formula C44H43N6O4+ and a molecular weight of 719.87 g/mol. Its IUPAC name is methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate
PubChem CID54155462
Molecular FormulaC44H43N6O4+
Molecular Weight719.87 g/mol
Exact Mass719.33
IUPAC Namemethyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc([N+]2(c3cc(C(=O)OC)cc4[nH]ccc34)CCN(CCc3c[nH]c4ccccc34)C(CCc3c[nH]c4ccccc34)C2)c2cc[nH]c2c1
InChIInChI=1S/C44H42N6O4/c1-53-43(51)30-21-39-35(13-16-45-39)41(23-30)50(42-24-31(44(52)54-2)22-40-36(42)14-17-46-40)20-19-49(18-15-29-26-48-38-10-6-4-8-34(29)38)32(27-50)12-11-28-25-47-37-9-5-3-7-33(28)37/h3-10,13-14,16-17,21-26,32,47-48H,11-12,15,18-20,27H2,1-2H3,(H-,45,46,51,52)/p+1
InChIKeyDPTWHDAZNIVLNF-UHFFFAOYSA-O
XLogP8.38
TPSA119.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate (CID 54155462) is methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate is COC(=O)c1cc([N+]2(c3cc(C(=O)OC)cc4[nH]ccc34)CCN(CCc3c[nH]c4ccccc34)C(CCc3c[nH]c4ccccc34)C2)c2cc[nH]c2c1.
What is the InChIKey of methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate?
The InChIKey is DPTWHDAZNIVLNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H42N6O4/c1-53-43(51)30-21-39-35(13-16-45-39)41(23-30)50(42-24-31(44(52)54-2)22-40-36(42)14-17-46-40)20-19-49(18-15-29-26-48-38-10-6-4-8-34(29)38)32(27-50)12-11-28-25-47-37-9-5-3-7-33(28)37/h3-10,13-14,16-17,21-26,32,47-48H,11-12,15,18-20,27H2,1-2H3,(H-,45,46,51,52)/p+1.
What are the key properties of methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate?
methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate has a molecular weight of 719.87 g/mol, XLogP of 8.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 54155462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).