2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide

C27H29N3O — CID 10179853

IUPAC2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccccc1-c1c(CC(=O)N(Cc2ccncc2)C(C)C)c2ccccc2n1C
InChIInChI=1S/C27H29N3O/c1-19(2)30(18-21-13-15-28-16-14-21)26(31)17-24-23-11-7-8-12-25(23)29(4)27(24)22-10-6-5-9-20(22)3/h5-16,19H,17-18H2,1-4H3
InChIKeyQBIOEIXFXALQMC-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.53
Rot. Bonds6

About 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide

2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 10179853) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID10179853
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccccc1-c1c(CC(=O)N(Cc2ccncc2)C(C)C)c2ccccc2n1C
InChIInChI=1S/C27H29N3O/c1-19(2)30(18-21-13-15-28-16-14-21)26(31)17-24-23-11-7-8-12-25(23)29(4)27(24)22-10-6-5-9-20(22)3/h5-16,19H,17-18H2,1-4H3
InChIKeyQBIOEIXFXALQMC-UHFFFAOYSA-N
XLogP5.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide (CID 10179853) is 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide is Cc1ccccc1-c1c(CC(=O)N(Cc2ccncc2)C(C)C)c2ccccc2n1C.
What is the InChIKey of 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is QBIOEIXFXALQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-19(2)30(18-21-13-15-28-16-14-21)26(31)17-24-23-11-7-8-12-25(23)29(4)27(24)22-10-6-5-9-20(22)3/h5-16,19H,17-18H2,1-4H3.
What are the key properties of 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide?
2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 411.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-(2-methylphenyl)indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 10179853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).