acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C60H62Br3N7O11S — CID 162214344

IUPACacetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)O.CC(=O)O.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C26H26BrN3O2S.C19H17BrN2O3.C11H11BrN2O2.2C2H4O2/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17;1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;2*1-2(3)4/h7-13,17,22,24,28H,2-6,14H2,1H3;2-8,16-17,21-22H,9H2,1H3,(H,23,24);1-2,4-5,9,14H,3,13H2,(H,15,16);2*1H3,(H,3,4)
InChIKeyQMAKFQIDKAPBCF-UHFFFAOYSA-N
MW1328.97 g/mol
LogP11.41
Rot. Bonds9

About acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 162214344) has the molecular formula C60H62Br3N7O11S and a molecular weight of 1328.97 g/mol. Its IUPAC name is acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID162214344
Molecular FormulaC60H62Br3N7O11S
Molecular Weight1328.97 g/mol
Exact Mass1325.18
IUPAC Nameacetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)O.CC(=O)O.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C26H26BrN3O2S.C19H17BrN2O3.C11H11BrN2O2.2C2H4O2/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17;1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;2*1-2(3)4/h7-13,17,22,24,28H,2-6,14H2,1H3;2-8,16-17,21-22H,9H2,1H3,(H,23,24);1-2,4-5,9,14H,3,13H2,(H,15,16);2*1H3,(H,3,4)
InChIKeyQMAKFQIDKAPBCF-UHFFFAOYSA-N
XLogP11.41
TPSA276.63 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.97
LogP ≤ 511.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxo-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 44569153
rac-(10R,15S)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 167736322
4-Bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid
CID 154731666
PTC-510 (free base)
CID 11455253
Ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]acetate
CID 59767035
Ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate
CID 59767046
4-Bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767055
4-Bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767056
Ethyl 3-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]butanoate
CID 59767065
4-Bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767084
4-Bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767091
4-Bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767093

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 162214344) is acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(=O)O.CC(=O)O.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is QMAKFQIDKAPBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2S.C19H17BrN2O3.C11H11BrN2O2.2C2H4O2/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17;1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;2*1-2(3)4/h7-13,17,22,24,28H,2-6,14H2,1H3;2-8,16-17,21-22H,9H2,1H3,(H,23,24);1-2,4-5,9,14H,3,13H2,(H,15,16);2*1H3,(H,3,4).
What are the key properties of acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 1328.97 g/mol, XLogP of 11.41, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 162214344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).