tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate

C31H36N6O2 — CID 141350559

IUPACtert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate
SMILESCN(Cc1cnc(CN(C)Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cn1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H36N6O2/c1-31(2,3)39-30(38)37-19-23(27-11-7-9-13-29(27)37)18-36(5)21-25-16-32-24(15-33-25)20-35(4)17-22-14-34-28-12-8-6-10-26(22)28/h6-16,19,34H,17-18,20-21H2,1-5H3
InChIKeyGBFLDBBPJWATHY-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.96
Rot. Bonds8

About tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate

tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate (PubChem CID 141350559) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate
PubChem CID141350559
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Nametert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate
SMILESCN(Cc1cnc(CN(C)Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cn1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H36N6O2/c1-31(2,3)39-30(38)37-19-23(27-11-7-9-13-29(27)37)18-36(5)21-25-16-32-24(15-33-25)20-35(4)17-22-14-34-28-12-8-6-10-26(22)28/h6-16,19,34H,17-18,20-21H2,1-5H3
InChIKeyGBFLDBBPJWATHY-UHFFFAOYSA-N
XLogP5.96
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate with MolForge

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Related Compounds

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CID 132942960
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 134562941
(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
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CID 365933
2-methyl-3-(pyridin-2-yl(pyrrolidin-1-yl)methyl)-1H-indole
CID 4524982
3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate (CID 141350559) is tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate is CN(Cc1cnc(CN(C)Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cn1)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate?
The InChIKey is GBFLDBBPJWATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-31(2,3)39-30(38)37-19-23(27-11-7-9-13-29(27)37)18-36(5)21-25-16-32-24(15-33-25)20-35(4)17-22-14-34-28-12-8-6-10-26(22)28/h6-16,19,34H,17-18,20-21H2,1-5H3.
What are the key properties of tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate?
tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate is sourced from PubChem (CID 141350559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).