2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide

C33H40N4O3 — CID 123879724

IUPAC2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
SMILESCCCCCc1c(C)n(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2cccc(C)c12
InChIInChI=1S/C33H40N4O3/c1-6-7-9-16-27-24(3)37(29-17-12-13-23(2)32(27)29)22-30(38)35-28(20-25-14-10-8-11-15-25)33(39)36(4)26-18-19-31(40-5)34-21-26/h8,10-15,17-19,21,28H,6-7,9,16,20,22H2,1-5H3,(H,35,38)
InChIKeyYDADDSLUKCTFEF-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.78
Rot. Bonds12

About 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide

2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide (PubChem CID 123879724) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
PubChem CID123879724
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
SMILESCCCCCc1c(C)n(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2cccc(C)c12
InChIInChI=1S/C33H40N4O3/c1-6-7-9-16-27-24(3)37(29-17-12-13-23(2)32(27)29)22-30(38)35-28(20-25-14-10-8-11-15-25)33(39)36(4)26-18-19-31(40-5)34-21-26/h8,10-15,17-19,21,28H,6-7,9,16,20,22H2,1-5H3,(H,35,38)
InChIKeyYDADDSLUKCTFEF-UHFFFAOYSA-N
XLogP5.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide (CID 123879724) is 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide is CCCCCc1c(C)n(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2cccc(C)c12.
What is the InChIKey of 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The InChIKey is YDADDSLUKCTFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-6-7-9-16-27-24(3)37(29-17-12-13-23(2)32(27)29)22-30(38)35-28(20-25-14-10-8-11-15-25)33(39)36(4)26-18-19-31(40-5)34-21-26/h8,10-15,17-19,21,28H,6-7,9,16,20,22H2,1-5H3,(H,35,38).
What are the key properties of 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide has a molecular weight of 540.71 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 123879724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).