4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide

C33H28N4O3 — CID 87790049

IUPAC4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCC(c1ccc(C(=O)NCc2ccccn2)c(C=O)c1-c1ccc(OC)cc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C33H28N4O3/c1-3-25(29-19-36-31-16-21(17-34)7-12-26(29)31)27-13-14-28(33(39)37-18-23-6-4-5-15-35-23)30(20-38)32(27)22-8-10-24(40-2)11-9-22/h4-16,19-20,25,36H,3,18H2,1-2H3,(H,37,39)
InChIKeyRWTPSAOVPLKCBE-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.39
Rot. Bonds9

About 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide

4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 87790049) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID87790049
Molecular FormulaC33H28N4O3
Molecular Weight528.61 g/mol
Exact Mass528.22
IUPAC Name4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCC(c1ccc(C(=O)NCc2ccccn2)c(C=O)c1-c1ccc(OC)cc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C33H28N4O3/c1-3-25(29-19-36-31-16-21(17-34)7-12-26(29)31)27-13-14-28(33(39)37-18-23-6-4-5-15-35-23)30(20-38)32(27)22-8-10-24(40-2)11-9-22/h4-16,19-20,25,36H,3,18H2,1-2H3,(H,37,39)
InChIKeyRWTPSAOVPLKCBE-UHFFFAOYSA-N
XLogP6.39
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide (CID 87790049) is 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide is CCC(c1ccc(C(=O)NCc2ccccn2)c(C=O)c1-c1ccc(OC)cc1)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is RWTPSAOVPLKCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-3-25(29-19-36-31-16-21(17-34)7-12-26(29)31)27-13-14-28(33(39)37-18-23-6-4-5-15-35-23)30(20-38)32(27)22-8-10-24(40-2)11-9-22/h4-16,19-20,25,36H,3,18H2,1-2H3,(H,37,39).
What are the key properties of 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide?
4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 528.61 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-cyano-1H-indol-3-yl)propyl]-2-formyl-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 87790049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).