tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate

C34H44N4O4 — CID 162405648

IUPACtert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCN2CCN(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C34H44N4O4/c1-33(2,3)41-31(39)37-23-25(27-11-7-9-13-29(27)37)15-17-35-19-21-36(22-20-35)18-16-26-24-38(32(40)42-34(4,5)6)30-14-10-8-12-28(26)30/h7-14,23-24H,15-22H2,1-6H3
InChIKeyYHXPKYSACWQXBA-UHFFFAOYSA-N
MW572.75 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate (PubChem CID 162405648) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate
PubChem CID162405648
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Nametert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCN2CCN(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C34H44N4O4/c1-33(2,3)41-31(39)37-23-25(27-11-7-9-13-29(27)37)15-17-35-19-21-36(22-20-35)18-16-26-24-38(32(40)42-34(4,5)6)30-14-10-8-12-28(26)30/h7-14,23-24H,15-22H2,1-6H3
InChIKeyYHXPKYSACWQXBA-UHFFFAOYSA-N
XLogP6.57
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate with MolForge

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Related Compounds

2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10432325
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
3-benzyl-8-(2-(5-fluoro-1H-indol-3-yl)ethyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one
CID 9887650
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-methyl-1h-indol-1-yl]-1-piperidinyl]ethyl]-3-(1-methylethyl)-
CID 9956013
1-(2-{4-[1-(4-Fluoro-phenyl)-6-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-imidazolidin-2-one
CID 10004551
1-[2-[4-[1-[3-(Trifluoromethyl)phenyl]-6-methyl-1H-indol-3-yl]-1-piperidinyl]ethyl]-3-isopropylimidazolidin-2-one
CID 10097929
1-(2-{4-[1-(4-Fluoro-phenyl)-6-isopropyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-imidazolidin-2-one
CID 10323306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate (CID 162405648) is tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCN2CCN(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate?
The InChIKey is YHXPKYSACWQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-33(2,3)41-31(39)37-23-25(27-11-7-9-13-29(27)37)15-17-35-19-21-36(22-20-35)18-16-26-24-38(32(40)42-34(4,5)6)30-14-10-8-12-28(26)30/h7-14,23-24H,15-22H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate is sourced from PubChem (CID 162405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).