tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

C134H173N19O20S4 — CID 158620010

About tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 158620010) has the molecular formula C134H173N19O20S4 and a molecular weight of 2498.24 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 158620010
• Molecular Formula: C134H173N19O20S4
• Molecular Weight: 2498.24 g/mol
• Exact Mass: 2496.20
• IUPAC Name: tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1cc(CC(C2=CCOCC2)[N+](=O)[O-])c2ccccc21.CC(C)(C)OC(=O)n1cc(CC(N)C2=CCOCC2)c2ccccc21.CN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1.CN1CCN(c2ncc(C(=O)CC(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C3=CCOCC3)s2)CC1.CN1CCN(c2ncc(C(=O)CC(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C3CCOCC3)s2)CC1.CN1CCN(c2ncc(C(=O)O)s2)CC1
• InChI: InChI=1S/C30H40N4O4S.C30H38N4O4S.C25H32N4O2S.C20H24N2O5.C20H26N2O3.C9H13N3O2S/c2*1-30(2,3)38-29(36)34-20-23(24-7-5-6-8-25(24)34)17-22(21-9-15-37-16-10-21)18-26(35)27-19-31-28(39-27)33-13-11-32(4)12-14-33;1-28-8-10-29(11-9-28)25-27-17-24(32-25)23(30)15-19(18-6-12-31-13-7-18)14-20-16-26-22-5-3-2-4-21(20)22;1-20(2,3)27-19(23)21-13-15(16-6-4-5-7-17(16)21)12-18(22(24)25)14-8-10-26-11-9-14;1-20(2,3)25-19(23)22-13-15(16-6-4-5-7-18(16)22)12-17(21)14-8-10-24-11-9-14;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14/h5-8,19-22H,9-18H2,1-4H3;5-9,19-20,22H,10-18H2,1-4H3;2-5,16-19,26H,6-15H2,1H3;4-8,13,18H,9-12H2,1-3H3;4-8,13,17H,9-12,21H2,1-3H3;6H,2-5H2,1H3,(H,13,14)
• InChIKey: HXWLEMJVOLWNAY-UHFFFAOYSA-N
• XLogP: 23.33
• TPSA: 422.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2498.24
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 158620010) is tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)n1cc(CC(C2=CCOCC2)[N+](=O)[O-])c2ccccc21.CC(C)(C)OC(=O)n1cc(CC(N)C2=CCOCC2)c2ccccc21.CN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1.CN1CCN(c2ncc(C(=O)CC(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C3=CCOCC3)s2)CC1.CN1CCN(c2ncc(C(=O)CC(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C3CCOCC3)s2)CC1.CN1CCN(c2ncc(C(=O)O)s2)CC1.

What is the InChIKey of tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is HXWLEMJVOLWNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S.C30H38N4O4S.C25H32N4O2S.C20H24N2O5.C20H26N2O3.C9H13N3O2S/c2*1-30(2,3)38-29(36)34-20-23(24-7-5-6-8-25(24)34)17-22(21-9-15-37-16-10-21)18-26(35)27-19-31-28(39-27)33-13-11-32(4)12-14-33;1-28-8-10-29(11-9-28)25-27-17-24(32-25)23(30)15-19(18-6-12-31-13-7-18)14-20-16-26-22-5-3-2-4-21(20)22;1-20(2,3)27-19(23)21-13-15(16-6-4-5-7-17(16)21)12-18(22(24)25)14-8-10-26-11-9-14;1-20(2,3)25-19(23)22-13-15(16-6-4-5-7-18(16)22)12-17(21)14-8-10-24-11-9-14;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14/h5-8,19-22H,9-18H2,1-4H3;5-9,19-20,22H,10-18H2,1-4H3;2-5,16-19,26H,6-15H2,1H3;4-8,13,18H,9-12H2,1-3H3;4-8,13,17H,9-12,21H2,1-3H3;6H,2-5H2,1H3,(H,13,14).

What are the key properties of tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?

tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 2498.24 g/mol, XLogP of 23.33, 30 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 158620010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).