6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one

C89H98BBr2N7O12 — CID 158190157

IUPAC6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one
SMILESBrc1ccc2cc[nH]c2c1.CC(C)(C)OC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)OC(=O)n1ccc2ccc(Br)cc21.CCN(CC)c1ccc2c(C)c(-c3ccc4cc[nH]c4c3)c(=O)oc2c1.CCN(CC)c1ccc2c(C)c(-c3ccc4ccn(C(=O)OC(C)(C)C)c4c3)c(=O)oc2c1
InChIInChI=1S/C27H30N2O4.C22H22N2O2.C19H26BNO4.C13H14BrNO2.C8H6BrN/c1-7-28(8-2)20-11-12-21-17(3)24(25(30)32-23(21)16-20)19-10-9-18-13-14-29(22(18)15-19)26(31)33-27(4,5)6;1-4-24(5-2)17-8-9-18-14(3)21(22(25)26-20(18)13-17)16-7-6-15-10-11-23-19(15)12-16;1-17(2,3)23-16(22)21-11-10-13-8-9-14(12-15(13)21)20-24-18(4,5)19(6,7)25-20;1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;9-7-2-1-6-3-4-10-8(6)5-7/h9-16H,7-8H2,1-6H3;6-13,23H,4-5H2,1-3H3;8-12H,1-7H3;4-8H,1-3H3;1-5,10H
InChIKeyFZQOPBQOEZMNQZ-UHFFFAOYSA-N
MW1628.42 g/mol
LogP22.29
Rot. Bonds9

About 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one

6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one (PubChem CID 158190157) has the molecular formula C89H98BBr2N7O12 and a molecular weight of 1628.42 g/mol. Its IUPAC name is 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one.

Molecular Properties

Compound Name6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one
PubChem CID158190157
Molecular FormulaC89H98BBr2N7O12
Molecular Weight1628.42 g/mol
Exact Mass1625.57
IUPAC Name6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one
SMILESBrc1ccc2cc[nH]c2c1.CC(C)(C)OC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)OC(=O)n1ccc2ccc(Br)cc21.CCN(CC)c1ccc2c(C)c(-c3ccc4cc[nH]c4c3)c(=O)oc2c1.CCN(CC)c1ccc2c(C)c(-c3ccc4ccn(C(=O)OC(C)(C)C)c4c3)c(=O)oc2c1
InChIInChI=1S/C27H30N2O4.C22H22N2O2.C19H26BNO4.C13H14BrNO2.C8H6BrN/c1-7-28(8-2)20-11-12-21-17(3)24(25(30)32-23(21)16-20)19-10-9-18-13-14-29(22(18)15-19)26(31)33-27(4,5)6;1-4-24(5-2)17-8-9-18-14(3)21(22(25)26-20(18)13-17)16-7-6-15-10-11-23-19(15)12-16;1-17(2,3)23-16(22)21-11-10-13-8-9-14(12-15(13)21)20-24-18(4,5)19(6,7)25-20;1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;9-7-2-1-6-3-4-10-8(6)5-7/h9-16H,7-8H2,1-6H3;6-13,23H,4-5H2,1-3H3;8-12H,1-7H3;4-8H,1-3H3;1-5,10H
InChIKeyFZQOPBQOEZMNQZ-UHFFFAOYSA-N
XLogP22.29
TPSA210.63 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.42
LogP ≤ 522.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one with MolForge

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Related Compounds

N-[4-amino-1-[2-[[1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide;N-[4-amino-1-[2-[[1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
CID 157130213
CID 157332455
CID 157332455
CID 158821631
CID 158821631
6-bromo-1H-indole;3-(1H-indol-6-yl)-3-(3-methoxyphenyl)-N-methylpropanamide;3-(1H-indol-6-yl)-3-(3-methoxyphenyl)-N-methylpropan-1-amine;methyl (E)-but-2-enoate;methyl 3-(1H-indol-6-yl)-3-(3-methoxyphenyl)propanoate;methyl (E)-3-(1H-indol-6-yl)prop-2-enoate
CID 159047394
2-bromo-9H-carbazole;3-bromodibenzofuran;2-bromo-9-dibenzofuran-3-ylcarbazole;2-(3-bromophenyl)-9-dibenzofuran-3-ylcarbazole;9-dibenzofuran-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;1,3-dibromobenzene;bis(4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane)
CID 159241111
CID 160127407
CID 160127407
3-bromo-6-butoxy-1H-indole;6-butoxy-1H-indole;tert-butyl 3-bromo-6-butoxyindole-1-carboxylate;tert-butyl 6-butoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 160701436
5-bromo-1H-indole;tert-butyl 5-bromoindole-1-carboxylate;tert-butyl 5-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-5-yl)-4-methylchromen-2-one;1H-indol-5-ylboronic acid
CID 161989770

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one?
The IUPAC name of 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one (CID 158190157) is 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one.
What is the SMILES notation for 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one?
The canonical SMILES for 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one is Brc1ccc2cc[nH]c2c1.CC(C)(C)OC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)OC(=O)n1ccc2ccc(Br)cc21.CCN(CC)c1ccc2c(C)c(-c3ccc4cc[nH]c4c3)c(=O)oc2c1.CCN(CC)c1ccc2c(C)c(-c3ccc4ccn(C(=O)OC(C)(C)C)c4c3)c(=O)oc2c1.
What is the InChIKey of 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one?
The InChIKey is FZQOPBQOEZMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.C22H22N2O2.C19H26BNO4.C13H14BrNO2.C8H6BrN/c1-7-28(8-2)20-11-12-21-17(3)24(25(30)32-23(21)16-20)19-10-9-18-13-14-29(22(18)15-19)26(31)33-27(4,5)6;1-4-24(5-2)17-8-9-18-14(3)21(22(25)26-20(18)13-17)16-7-6-15-10-11-23-19(15)12-16;1-17(2,3)23-16(22)21-11-10-13-8-9-14(12-15(13)21)20-24-18(4,5)19(6,7)25-20;1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;9-7-2-1-6-3-4-10-8(6)5-7/h9-16H,7-8H2,1-6H3;6-13,23H,4-5H2,1-3H3;8-12H,1-7H3;4-8H,1-3H3;1-5,10H.
What are the key properties of 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one?
6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one has a molecular weight of 1628.42 g/mol, XLogP of 22.29, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indole;tert-butyl 6-bromoindole-1-carboxylate;tert-butyl 6-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]indole-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;7-(diethylamino)-3-(1H-indol-6-yl)-4-methylchromen-2-one is sourced from PubChem (CID 158190157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).