7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one

C128H122N6O24 — CID 158421280

IUPAC7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(-c3ccc(N)c(CCO)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc(NC(=O)OC(C)(C)C)c(CC=O)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc(NC(=O)OC(C)(C)C)c(CCO)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc4[nH]ccc4c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc4c(c3)CC(O)N4C(=O)OC(C)(C)C)ccc12.Cc1cc(=O)oc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc12
InChIInChI=1S/C23H23NO5.C23H25NO5.C23H23NO5.C23H21NO4.C18H17NO3.C18H13NO2/c1-13-9-21(26)28-19-11-15(5-7-17(13)19)14-6-8-18-16(10-14)12-20(25)24(18)22(27)29-23(2,3)4;2*1-14-11-21(26)28-20-13-16(5-7-18(14)20)15-6-8-19(17(12-15)9-10-25)24-22(27)29-23(2,3)4;1-14-11-21(25)27-20-13-16(5-7-18(14)20)15-6-8-19-17(12-15)9-10-24(19)22(26)28-23(2,3)4;1-11-8-18(21)22-17-10-13(2-4-15(11)17)12-3-5-16(19)14(9-12)6-7-20;1-11-8-18(20)21-17-10-13(2-4-15(11)17)12-3-5-16-14(9-12)6-7-19-16/h5-11,20,25H,12H2,1-4H3;5-8,11-13,25H,9-10H2,1-4H3,(H,24,27);5-8,10-13H,9H2,1-4H3,(H,24,27);5-13H,1-4H3;2-5,8-10,20H,6-7,19H2,1H3;2-10,19H,1H3
InChIKeyHANDJDSTTGXEIN-UHFFFAOYSA-N
MW2128.40 g/mol
LogP26.53
Rot. Bonds14

About 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one

7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one (PubChem CID 158421280) has the molecular formula C128H122N6O24 and a molecular weight of 2128.40 g/mol. Its IUPAC name is 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one
PubChem CID158421280
Molecular FormulaC128H122N6O24
Molecular Weight2128.40 g/mol
Exact Mass2126.85
IUPAC Name7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(-c3ccc(N)c(CCO)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc(NC(=O)OC(C)(C)C)c(CC=O)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc(NC(=O)OC(C)(C)C)c(CCO)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc4[nH]ccc4c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc4c(c3)CC(O)N4C(=O)OC(C)(C)C)ccc12.Cc1cc(=O)oc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc12
InChIInChI=1S/C23H23NO5.C23H25NO5.C23H23NO5.C23H21NO4.C18H17NO3.C18H13NO2/c1-13-9-21(26)28-19-11-15(5-7-17(13)19)14-6-8-18-16(10-14)12-20(25)24(18)22(27)29-23(2,3)4;2*1-14-11-21(26)28-20-13-16(5-7-18(14)20)15-6-8-19(17(12-15)9-10-25)24-22(27)29-23(2,3)4;1-14-11-21(25)27-20-13-16(5-7-18(14)20)15-6-8-19-17(12-15)9-10-24(19)22(26)28-23(2,3)4;1-11-8-18(21)22-17-10-13(2-4-15(11)17)12-3-5-16(19)14(9-12)6-7-20;1-11-8-18(20)21-17-10-13(2-4-15(11)17)12-3-5-16-14(9-12)6-7-19-16/h5-11,20,25H,12H2,1-4H3;5-8,11-13,25H,9-10H2,1-4H3,(H,24,27);5-8,10-13H,9H2,1-4H3,(H,24,27);5-13H,1-4H3;2-5,8-10,20H,6-7,19H2,1H3;2-10,19H,1H3
InChIKeyHANDJDSTTGXEIN-UHFFFAOYSA-N
XLogP26.53
TPSA438.26 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.40
LogP ≤ 526.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one?
The IUPAC name of 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one (CID 158421280) is 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one.
What is the SMILES notation for 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one?
The canonical SMILES for 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one is Cc1cc(=O)oc2cc(-c3ccc(N)c(CCO)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc(NC(=O)OC(C)(C)C)c(CC=O)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc(NC(=O)OC(C)(C)C)c(CCO)c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc4[nH]ccc4c3)ccc12.Cc1cc(=O)oc2cc(-c3ccc4c(c3)CC(O)N4C(=O)OC(C)(C)C)ccc12.Cc1cc(=O)oc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc12.
What is the InChIKey of 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one?
The InChIKey is HANDJDSTTGXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5.C23H25NO5.C23H23NO5.C23H21NO4.C18H17NO3.C18H13NO2/c1-13-9-21(26)28-19-11-15(5-7-17(13)19)14-6-8-18-16(10-14)12-20(25)24(18)22(27)29-23(2,3)4;2*1-14-11-21(26)28-20-13-16(5-7-18(14)20)15-6-8-19(17(12-15)9-10-25)24-22(27)29-23(2,3)4;1-14-11-21(25)27-20-13-16(5-7-18(14)20)15-6-8-19-17(12-15)9-10-24(19)22(26)28-23(2,3)4;1-11-8-18(21)22-17-10-13(2-4-15(11)17)12-3-5-16(19)14(9-12)6-7-20;1-11-8-18(20)21-17-10-13(2-4-15(11)17)12-3-5-16-14(9-12)6-7-19-16/h5-11,20,25H,12H2,1-4H3;5-8,11-13,25H,9-10H2,1-4H3,(H,24,27);5-8,10-13H,9H2,1-4H3,(H,24,27);5-13H,1-4H3;2-5,8-10,20H,6-7,19H2,1H3;2-10,19H,1H3.
What are the key properties of 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one?
7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one has a molecular weight of 2128.40 g/mol, XLogP of 26.53, 14 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one is sourced from PubChem (CID 158421280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).