2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C34H41N3O — CID 142933372

IUPAC2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESC/C=c1/[nH]c2c(/c1=C/CC1CCC1)CCN(Cc1ccccc1C(=O)NCC/C=C/c1ccccc1)C2C
InChIInChI=1S/C34H41N3O/c1-3-32-30(20-19-27-15-11-16-27)31-21-23-37(25(2)33(31)36-32)24-28-17-7-8-18-29(28)34(38)35-22-10-9-14-26-12-5-4-6-13-26/h3-9,12-14,17-18,20,25,27,36H,10-11,15-16,19,21-24H2,1-2H3,(H,35,38)/b14-9+,30-20-,32-3+
InChIKeyRLLRZJDPPZZKCN-LNNGIHCISA-N
MW507.72 g/mol
LogP5.74
Rot. Bonds9

About 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 142933372) has the molecular formula C34H41N3O and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID142933372
Molecular FormulaC34H41N3O
Molecular Weight507.72 g/mol
Exact Mass507.32
IUPAC Name2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESC/C=c1/[nH]c2c(/c1=C/CC1CCC1)CCN(Cc1ccccc1C(=O)NCC/C=C/c1ccccc1)C2C
InChIInChI=1S/C34H41N3O/c1-3-32-30(20-19-27-15-11-16-27)31-21-23-37(25(2)33(31)36-32)24-28-17-7-8-18-29(28)34(38)35-22-10-9-14-26-12-5-4-6-13-26/h3-9,12-14,17-18,20,25,27,36H,10-11,15-16,19,21-24H2,1-2H3,(H,35,38)/b14-9+,30-20-,32-3+
InChIKeyRLLRZJDPPZZKCN-LNNGIHCISA-N
XLogP5.74
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 142933372) is 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is C/C=c1/[nH]c2c(/c1=C/CC1CCC1)CCN(Cc1ccccc1C(=O)NCC/C=C/c1ccccc1)C2C.
What is the InChIKey of 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is RLLRZJDPPZZKCN-LNNGIHCISA-N. The full InChI is InChI=1S/C34H41N3O/c1-3-32-30(20-19-27-15-11-16-27)31-21-23-37(25(2)33(31)36-32)24-28-17-7-8-18-29(28)34(38)35-22-10-9-14-26-12-5-4-6-13-26/h3-9,12-14,17-18,20,25,27,36H,10-11,15-16,19,21-24H2,1-2H3,(H,35,38)/b14-9+,30-20-,32-3+.
What are the key properties of 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 507.72 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 142933372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).