tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate

C24H29N3O2 — CID 91301796

IUPACtert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c(Cc4ccccc4)c[nH]c23)CC1
InChIInChI=1S/C24H29N3O2/c1-24(2,3)29-23(28)27-14-12-26(13-15-27)21-11-7-10-20-19(17-25-22(20)21)16-18-8-5-4-6-9-18/h4-11,17,25H,12-16H2,1-3H3
InChIKeyMKJNYTGOPFCVQZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate

tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate (PubChem CID 91301796) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
PubChem CID91301796
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Nametert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c(Cc4ccccc4)c[nH]c23)CC1
InChIInChI=1S/C24H29N3O2/c1-24(2,3)29-23(28)27-14-12-26(13-15-27)21-11-7-10-20-19(17-25-22(20)21)16-18-8-5-4-6-9-18/h4-11,17,25H,12-16H2,1-3H3
InChIKeyMKJNYTGOPFCVQZ-UHFFFAOYSA-N
XLogP4.82
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
CID 68585750
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2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
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tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
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-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate (CID 91301796) is tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c(Cc4ccccc4)c[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate?
The InChIKey is MKJNYTGOPFCVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-24(2,3)29-23(28)27-14-12-26(13-15-27)21-11-7-10-20-19(17-25-22(20)21)16-18-8-5-4-6-9-18/h4-11,17,25H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 91301796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).