N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide

C33H39N5O2 — CID 163751544

About N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide

N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 163751544) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 163751544
• Molecular Formula: C33H39N5O2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.31
• IUPAC Name: N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C(C)Cc2nccc(-c3c4n(c5ccccc35)CCC4)n2)c(OC)cc1CCCN(C)C
• InChI: InChI=1S/C33H39N5O2/c1-6-32(39)36-27-21-25(30(40-5)20-23(27)11-9-17-37(3)4)22(2)19-31-34-16-15-26(35-31)33-24-12-7-8-13-28(24)38-18-10-14-29(33)38/h6-8,12-13,15-16,20-22H,1,9-11,14,17-19H2,2-5H3,(H,36,39)
• InChIKey: LQKBEVMARQWGDD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide (CID 163751544) is N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(C)Cc2nccc(-c3c4n(c5ccccc35)CCC4)n2)c(OC)cc1CCCN(C)C.

What is the InChIKey of N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LQKBEVMARQWGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-6-32(39)36-27-21-25(30(40-5)20-23(27)11-9-17-37(3)4)22(2)19-31-34-16-15-26(35-31)33-24-12-7-8-13-28(24)38-18-10-14-29(33)38/h6-8,12-13,15-16,20-22H,1,9-11,14,17-19H2,2-5H3,(H,36,39).

What are the key properties of N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 537.71 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 163751544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).