2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide

About 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide (PubChem CID 170073562) has the molecular formula C34H33N6O3P and a molecular weight of 604.65 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name	2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide
PubChem CID	170073562
Molecular Formula	C34H33N6O3P
Molecular Weight	604.65 g/mol
Exact Mass	604.24
IUPAC Name	2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide
SMILES	CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3C)c2P)C2CC2)c2ccc(Nc3cncnc3)cc12
InChI	InChI=1S/C34H33N6O3P/c1-21-6-3-4-7-26(21)27-8-5-9-30(34(27)44)38-32(42)18-40(25-11-12-25)33(43)19-39-17-29(22(2)41)28-14-23(10-13-31(28)39)37-24-15-35-20-36-16-24/h3-10,13-17,20,25,37H,11-12,18-19,44H2,1-2H3,(H,38,42)
InChIKey	QQCLHCHLFOTCMH-UHFFFAOYSA-N
XLogP	5.48
TPSA	109.22 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide?

The IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide (CID 170073562) is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide is CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3C)c2P)C2CC2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide?

The InChIKey is QQCLHCHLFOTCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N6O3P/c1-21-6-3-4-7-26(21)27-8-5-9-30(34(27)44)38-32(42)18-40(25-11-12-25)33(43)19-39-17-29(22(2)41)28-14-23(10-13-31(28)39)37-24-15-35-20-36-16-24/h3-10,13-17,20,25,37H,11-12,18-19,44H2,1-2H3,(H,38,42).

What are the key properties of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide?

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide has a molecular weight of 604.65 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide is sourced from PubChem (CID 170073562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).