2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C27H26N6O3 — CID 90683681

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1
InChIInChI=1S/C27H26N6O3/c1-15(2)33-13-23(22-12-29-14-30-27(22)33)26(35)17-7-18(11-28-10-17)32-25(34)9-20-16(3)31-24-6-5-19(36-4)8-21(20)24/h5-8,10-15,31H,9H2,1-4H3,(H,32,34)
InChIKeyYSMPNZIMPSRQAK-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.62
Rot. Bonds7

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683681) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683681
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1
InChIInChI=1S/C27H26N6O3/c1-15(2)33-13-23(22-12-29-14-30-27(22)33)26(35)17-7-18(11-28-10-17)32-25(34)9-20-16(3)31-24-6-5-19(36-4)8-21(20)24/h5-8,10-15,31H,9H2,1-4H3,(H,32,34)
InChIKeyYSMPNZIMPSRQAK-UHFFFAOYSA-N
XLogP4.62
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683681) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is COc1ccc2[nH]c(C)c(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is YSMPNZIMPSRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-15(2)33-13-23(22-12-29-14-30-27(22)33)26(35)17-7-18(11-28-10-17)32-25(34)9-20-16(3)31-24-6-5-19(36-4)8-21(20)24/h5-8,10-15,31H,9H2,1-4H3,(H,32,34).
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 482.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).