4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide

C33H35N5O2 — CID 44532877

IUPAC4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide
SMILESCn1cc(C2CCN(CCCCNC(=O)c3ccc(C(=O)Nc4ccc(C#N)cc4)cc3)CC2)c2ccccc21
InChIInChI=1S/C33H35N5O2/c1-37-23-30(29-6-2-3-7-31(29)37)25-16-20-38(21-17-25)19-5-4-18-35-32(39)26-10-12-27(13-11-26)33(40)36-28-14-8-24(22-34)9-15-28/h2-3,6-15,23,25H,4-5,16-21H2,1H3,(H,35,39)(H,36,40)
InChIKeyHOTVCXIHHPJCLN-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.69
Rot. Bonds9

About 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide

4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide (PubChem CID 44532877) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide
PubChem CID44532877
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide
SMILESCn1cc(C2CCN(CCCCNC(=O)c3ccc(C(=O)Nc4ccc(C#N)cc4)cc3)CC2)c2ccccc21
InChIInChI=1S/C33H35N5O2/c1-37-23-30(29-6-2-3-7-31(29)37)25-16-20-38(21-17-25)19-5-4-18-35-32(39)26-10-12-27(13-11-26)33(40)36-28-14-8-24(22-34)9-15-28/h2-3,6-15,23,25H,4-5,16-21H2,1H3,(H,35,39)(H,36,40)
InChIKeyHOTVCXIHHPJCLN-UHFFFAOYSA-N
XLogP5.69
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide (CID 44532877) is 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide is Cn1cc(C2CCN(CCCCNC(=O)c3ccc(C(=O)Nc4ccc(C#N)cc4)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide?
The InChIKey is HOTVCXIHHPJCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-37-23-30(29-6-2-3-7-31(29)37)25-16-20-38(21-17-25)19-5-4-18-35-32(39)26-10-12-27(13-11-26)33(40)36-28-14-8-24(22-34)9-15-28/h2-3,6-15,23,25H,4-5,16-21H2,1H3,(H,35,39)(H,36,40).
What are the key properties of 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide?
4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide has a molecular weight of 533.68 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44532877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).