tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate

C29H37N3O4 — CID 68585750

IUPACtert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c(Cc4ccccc4)cn(C(=O)OC(C)(C)C)c23)CC1
InChIInChI=1S/C29H37N3O4/c1-28(2,3)35-26(33)31-17-15-30(16-18-31)24-14-10-13-23-22(19-21-11-8-7-9-12-21)20-32(25(23)24)27(34)36-29(4,5)6/h7-14,20H,15-19H2,1-6H3
InChIKeyOOWZPRKTQJBRBE-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.07
Rot. Bonds3

About tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate

tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate (PubChem CID 68585750) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
PubChem CID68585750
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nametert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c(Cc4ccccc4)cn(C(=O)OC(C)(C)C)c23)CC1
InChIInChI=1S/C29H37N3O4/c1-28(2,3)35-26(33)31-17-15-30(16-18-31)24-14-10-13-23-22(19-21-11-8-7-9-12-21)20-32(25(23)24)27(34)36-29(4,5)6/h7-14,20H,15-19H2,1-6H3
InChIKeyOOWZPRKTQJBRBE-UHFFFAOYSA-N
XLogP6.07
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate with MolForge

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Related Compounds

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CID 91301796
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2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
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CID 11719273
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
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tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate (CID 68585750) is tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c(Cc4ccccc4)cn(C(=O)OC(C)(C)C)c23)CC1.
What is the InChIKey of tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate?
The InChIKey is OOWZPRKTQJBRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-28(2,3)35-26(33)31-17-15-30(16-18-31)24-14-10-13-23-22(19-21-11-8-7-9-12-21)20-32(25(23)24)27(34)36-29(4,5)6/h7-14,20H,15-19H2,1-6H3.
What are the key properties of tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate?
tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate is sourced from PubChem (CID 68585750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).