1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C123H114N18O7 — CID 158844365

About 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 158844365) has the molecular formula C123H114N18O7 and a molecular weight of 1956.38 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• PubChem CID: 158844365
• Molecular Formula: C123H114N18O7
• Molecular Weight: 1956.38 g/mol
• Exact Mass: 1954.91
• IUPAC Name: 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.C=CC(=O)N1CCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.C=CC(=O)NC1CN(C)Cc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.Cc1ccc(CC(=O)c2ccc3c(CN(C)C)c[nH]c3c2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C32H31N5O2.C31H28N4O2.C30H29N5O.C30H26N4O2/c1-4-32(39)36-29-20-37(3)19-26-16-23(9-10-27(26)29)30(38)15-22-8-7-21(2)25(14-22)17-31-34-13-11-28(35-31)24-6-5-12-33-18-24;1-3-31(37)35-15-5-7-23-18-24(10-11-28(23)35)29(36)17-22-9-8-21(2)26(16-22)19-30-33-14-12-27(34-30)25-6-4-13-32-20-25;1-20-6-7-21(13-24(20)16-30-32-12-10-27(34-30)23-5-4-11-31-17-23)14-29(36)22-8-9-26-25(19-35(2)3)18-33-28(26)15-22;1-3-30(36)34-14-11-22-17-23(8-9-27(22)34)28(35)16-21-7-6-20(2)25(15-21)18-29-32-13-10-26(33-29)24-5-4-12-31-19-24/h4-14,16,18,29H,1,15,17,19-20H2,2-3H3,(H,36,39);3-4,6,8-14,16,18,20H,1,5,7,15,17,19H2,2H3;4-13,15,17-18,33H,14,16,19H2,1-3H3;3-10,12-13,15,17,19H,1,11,14,16,18H2,2H3
• InChIKey: IYQGWAAMKVOSJA-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 314.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.38
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 158844365) is 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.C=CC(=O)N1CCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.C=CC(=O)NC1CN(C)Cc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.Cc1ccc(CC(=O)c2ccc3c(CN(C)C)c[nH]c3c2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The InChIKey is IYQGWAAMKVOSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2.C31H28N4O2.C30H29N5O.C30H26N4O2/c1-4-32(39)36-29-20-37(3)19-26-16-23(9-10-27(26)29)30(38)15-22-8-7-21(2)25(14-22)17-31-34-13-11-28(35-31)24-6-5-12-33-18-24;1-3-31(37)35-15-5-7-23-18-24(10-11-28(23)35)29(36)17-22-9-8-21(2)26(16-22)19-30-33-14-12-27(34-30)25-6-4-13-32-20-25;1-20-6-7-21(13-24(20)16-30-32-12-10-27(34-30)23-5-4-11-31-17-23)14-29(36)22-8-9-26-25(19-35(2)3)18-33-28(26)15-22;1-3-30(36)34-14-11-22-17-23(8-9-27(22)34)28(35)16-21-7-6-20(2)25(15-21)18-29-32-13-10-26(33-29)24-5-4-12-31-19-24/h4-14,16,18,29H,1,15,17,19-20H2,2-3H3,(H,36,39);3-4,6,8-14,16,18,20H,1,5,7,15,17,19H2,2H3;4-13,15,17-18,33H,14,16,19H2,1-3H3;3-10,12-13,15,17,19H,1,11,14,16,18H2,2H3.

What are the key properties of 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 1956.38 g/mol, XLogP of 20.32, 30 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(dimethylamino)methyl]-1H-indol-6-yl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;N-[2-methyl-7-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]prop-2-enamide;1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158844365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).