4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide

C25H24N6O3 — CID 151965571

IUPAC4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide
SMILES[H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccc(=O)n(NC(C)=O)c4)cc3)cc12
InChIInChI=1S/C25H24N6O3/c1-15(32)30-31-14-19(7-9-23(31)33)17-3-5-18(6-4-17)25(34)28-11-10-16-2-8-22-20(12-16)21(13-29-22)24(26)27/h2-9,12-14,29H,10-11H2,1H3,(H3,26,27)(H,28,34)(H,30,32)
InChIKeyTZOUWMUZXDSWAN-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.34
Rot. Bonds7

About 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide

4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide (PubChem CID 151965571) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide
PubChem CID151965571
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide
SMILES[H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccc(=O)n(NC(C)=O)c4)cc3)cc12
InChIInChI=1S/C25H24N6O3/c1-15(32)30-31-14-19(7-9-23(31)33)17-3-5-18(6-4-17)25(34)28-11-10-16-2-8-22-20(12-16)21(13-29-22)24(26)27/h2-9,12-14,29H,10-11H2,1H3,(H3,26,27)(H,28,34)(H,30,32)
InChIKeyTZOUWMUZXDSWAN-UHFFFAOYSA-N
XLogP2.34
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide?
The IUPAC name of 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide (CID 151965571) is 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide is [H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccc(=O)n(NC(C)=O)c4)cc3)cc12.
What is the InChIKey of 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide?
The InChIKey is TZOUWMUZXDSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15(32)30-31-14-19(7-9-23(31)33)17-3-5-18(6-4-17)25(34)28-11-10-16-2-8-22-20(12-16)21(13-29-22)24(26)27/h2-9,12-14,29H,10-11H2,1H3,(H3,26,27)(H,28,34)(H,30,32).
What are the key properties of 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide?
4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide is sourced from PubChem (CID 151965571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).