N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide

C101H99ClN18O6 — CID 157260687

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide
SMILESCCc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.Cc1ccc(Cc2ncc(C)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Cc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/2C34H34N6O2.C33H31ClN6O2/c1-22-11-12-24(19-31-36-20-23(2)33(39-31)28-21-35-29-9-6-5-8-27(28)29)18-30(22)38-34(42)25-13-15-26(16-14-25)37-32(41)10-7-17-40(3)4;1-4-24-21-36-31(39-33(24)29-22-35-30-12-6-5-11-28(29)30)20-23-9-7-10-27(19-23)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(2)3;1-21-10-13-25(38-33(42)22-11-14-24(15-12-22)37-31(41)9-6-16-40(2)3)17-23(21)18-30-36-20-28(34)32(39-30)27-19-35-29-8-5-4-7-26(27)29/h5-16,18,20-21,35H,17,19H2,1-4H3,(H,37,41)(H,38,42);5-17,19,21-22,35H,4,18,20H2,1-3H3,(H,37,41)(H,38,42);4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42)/b10-7+;13-8+;9-6+
InChIKeyAXKNDRXBSUOULW-CCROMOBLSA-N
MW1696.48 g/mol
LogP18.71
Rot. Bonds28

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide (PubChem CID 157260687) has the molecular formula C101H99ClN18O6 and a molecular weight of 1696.48 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide
PubChem CID157260687
Molecular FormulaC101H99ClN18O6
Molecular Weight1696.48 g/mol
Exact Mass1694.77
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide
SMILESCCc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.Cc1ccc(Cc2ncc(C)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Cc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/2C34H34N6O2.C33H31ClN6O2/c1-22-11-12-24(19-31-36-20-23(2)33(39-31)28-21-35-29-9-6-5-8-27(28)29)18-30(22)38-34(42)25-13-15-26(16-14-25)37-32(41)10-7-17-40(3)4;1-4-24-21-36-31(39-33(24)29-22-35-30-12-6-5-11-28(29)30)20-23-9-7-10-27(19-23)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(2)3;1-21-10-13-25(38-33(42)22-11-14-24(15-12-22)37-31(41)9-6-16-40(2)3)17-23(21)18-30-36-20-28(34)32(39-30)27-19-35-29-8-5-4-7-26(27)29/h5-16,18,20-21,35H,17,19H2,1-4H3,(H,37,41)(H,38,42);5-17,19,21-22,35H,4,18,20H2,1-3H3,(H,37,41)(H,38,42);4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42)/b10-7+;13-8+;9-6+
InChIKeyAXKNDRXBSUOULW-CCROMOBLSA-N
XLogP18.71
TPSA309.03 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001696.48
LogP ≤ 518.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide (CID 157260687) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide is CCc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.Cc1ccc(Cc2ncc(C)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Cc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide?
The InChIKey is AXKNDRXBSUOULW-CCROMOBLSA-N. The full InChI is InChI=1S/2C34H34N6O2.C33H31ClN6O2/c1-22-11-12-24(19-31-36-20-23(2)33(39-31)28-21-35-29-9-6-5-8-27(28)29)18-30(22)38-34(42)25-13-15-26(16-14-25)37-32(41)10-7-17-40(3)4;1-4-24-21-36-31(39-33(24)29-22-35-30-12-6-5-11-28(29)30)20-23-9-7-10-27(19-23)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(2)3;1-21-10-13-25(38-33(42)22-11-14-24(15-12-22)37-31(41)9-6-16-40(2)3)17-23(21)18-30-36-20-28(34)32(39-30)27-19-35-29-8-5-4-7-26(27)29/h5-16,18,20-21,35H,17,19H2,1-4H3,(H,37,41)(H,38,42);5-17,19,21-22,35H,4,18,20H2,1-3H3,(H,37,41)(H,38,42);4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42)/b10-7+;13-8+;9-6+.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide has a molecular weight of 1696.48 g/mol, XLogP of 18.71, 28 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 157260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).