benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate

C35H41N5O4 — CID 69266024

IUPACbenzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1
InChIInChI=1S/C35H41N5O4/c1-43-33-10-9-31(38-19-21-39(22-20-38)35(42)44-25-26-5-3-2-4-6-26)23-28(33)11-15-37-16-13-30(14-17-37)40-18-12-27-7-8-29(34(36)41)24-32(27)40/h2-10,12,18,23-24,30H,11,13-17,19-22,25H2,1H3,(H2,36,41)
InChIKeyGGXSBUAEJPRHET-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.09
Rot. Bonds9

About benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate

benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 69266024) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate
PubChem CID69266024
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Namebenzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1
InChIInChI=1S/C35H41N5O4/c1-43-33-10-9-31(38-19-21-39(22-20-38)35(42)44-25-26-5-3-2-4-6-26)23-28(33)11-15-37-16-13-30(14-17-37)40-18-12-27-7-8-29(34(36)41)24-32(27)40/h2-10,12,18,23-24,30H,11,13-17,19-22,25H2,1H3,(H2,36,41)
InChIKeyGGXSBUAEJPRHET-UHFFFAOYSA-N
XLogP5.09
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate (CID 69266024) is benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1.
What is the InChIKey of benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is GGXSBUAEJPRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-43-33-10-9-31(38-19-21-39(22-20-38)35(42)44-25-26-5-3-2-4-6-26)23-28(33)11-15-37-16-13-30(14-17-37)40-18-12-27-7-8-29(34(36)41)24-32(27)40/h2-10,12,18,23-24,30H,11,13-17,19-22,25H2,1H3,(H2,36,41).
What are the key properties of benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate?
benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[2-[4-(6-carbamoylindol-1-yl)piperidin-1-yl]ethyl]-4-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69266024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).