tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate

C26H37N3O4 — CID 68855673

IUPACtert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCn1cc(C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C2(O)CCCCC2)c2ccccc21
InChIInChI=1S/C26H37N3O4/c1-25(2,3)33-24(31)29-16-14-28(15-17-29)23(30)22(26(32)12-8-5-9-13-26)20-18-27(4)21-11-7-6-10-19(20)21/h6-7,10-11,18,22,32H,5,8-9,12-17H2,1-4H3
InChIKeyZFJPRFKNCFCCFP-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 68855673) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID68855673
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCn1cc(C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C2(O)CCCCC2)c2ccccc21
InChIInChI=1S/C26H37N3O4/c1-25(2,3)33-24(31)29-16-14-28(15-17-29)23(30)22(26(32)12-8-5-9-13-26)20-18-27(4)21-11-7-6-10-19(20)21/h6-7,10-11,18,22,32H,5,8-9,12-17H2,1-4H3
InChIKeyZFJPRFKNCFCCFP-UHFFFAOYSA-N
XLogP4.04
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
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tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
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tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
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[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
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tert-butyl 4-[2-[3-(1-methylindol-3-yl)propanoyloxy]ethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate (CID 68855673) is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate is Cn1cc(C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C2(O)CCCCC2)c2ccccc21.
What is the InChIKey of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is ZFJPRFKNCFCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-25(2,3)33-24(31)29-16-14-28(15-17-29)23(30)22(26(32)12-8-5-9-13-26)20-18-27(4)21-11-7-6-10-19(20)21/h6-7,10-11,18,22,32H,5,8-9,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68855673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).