2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide

C25H22ClN3O3 — CID 1254611

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-21(13-24(30)28-15-17-4-3-11-27-14-17)22-12-20(32-2)9-10-23(22)29(16)25(31)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3,(H,28,30)
InChIKeyKTOMTICQTNSWHR-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.55
Rot. Bonds6

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 1254611) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID1254611
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-21(13-24(30)28-15-17-4-3-11-27-14-17)22-12-20(32-2)9-10-23(22)29(16)25(31)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3,(H,28,30)
InChIKeyKTOMTICQTNSWHR-UHFFFAOYSA-N
XLogP4.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 1254611) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc2c(c1)c(CC(=O)NCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KTOMTICQTNSWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-21(13-24(30)28-15-17-4-3-11-27-14-17)22-12-20(32-2)9-10-23(22)29(16)25(31)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3,(H,28,30).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 447.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 1254611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).