bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid

C133H147Br6N27O20 — CID 159175174

IUPACbis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCc2c(c3ccc(Br)nc3n2C)C1.CNC1CCc2c(c3ccc(Br)nc3n2C)C1.CNC1CCc2c(c3ccc(Br)nc3n2C)C1.O=C(O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/2C28H27BrN6O5.2C18H24BrN3O2.C15H13N3O6.2C13H16BrN3/c2*1-32(18-9-12-24-21(15-18)20-10-13-26(29)31-27(20)33(24)2)28(36)23(14-17-6-4-3-5-7-17)30-22-11-8-19(34(37)38)16-25(22)35(39)40;2*1-18(2,3)24-17(23)21(4)11-6-8-14-13(10-11)12-7-9-15(19)20-16(12)22(14)5;19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24;2*1-15-8-3-5-11-10(7-8)9-4-6-12(14)16-13(9)17(11)2/h2*3-8,10-11,13,16,18,23,30H,9,12,14-15H2,1-2H3;2*7,9,11H,6,8,10H2,1-5H3;1-7,9,13,16H,8H2,(H,19,20);2*4,6,8,15H,3,5,7H2,1-2H3/t2*18?,23-;;;13-;;/m00..0../s1
InChIKeyKMEMOIBPDCSSJL-NQSBEGEJSA-N
MW2923.23 g/mol
LogP25.94
Rot. Bonds27

About bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid

bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid (PubChem CID 159175174) has the molecular formula C133H147Br6N27O20 and a molecular weight of 2923.23 g/mol. Its IUPAC name is bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Namebis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid
PubChem CID159175174
Molecular FormulaC133H147Br6N27O20
Molecular Weight2923.23 g/mol
Exact Mass2915.64
IUPAC Namebis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCc2c(c3ccc(Br)nc3n2C)C1.CNC1CCc2c(c3ccc(Br)nc3n2C)C1.CNC1CCc2c(c3ccc(Br)nc3n2C)C1.O=C(O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/2C28H27BrN6O5.2C18H24BrN3O2.C15H13N3O6.2C13H16BrN3/c2*1-32(18-9-12-24-21(15-18)20-10-13-26(29)31-27(20)33(24)2)28(36)23(14-17-6-4-3-5-7-17)30-22-11-8-19(34(37)38)16-25(22)35(39)40;2*1-18(2,3)24-17(23)21(4)11-6-8-14-13(10-11)12-7-9-15(19)20-16(12)22(14)5;19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24;2*1-15-8-3-5-11-10(7-8)9-4-6-12(14)16-13(9)17(11)2/h2*3-8,10-11,13,16,18,23,30H,9,12,14-15H2,1-2H3;2*7,9,11H,6,8,10H2,1-5H3;1-7,9,13,16H,8H2,(H,19,20);2*4,6,8,15H,3,5,7H2,1-2H3/t2*18?,23-;;;13-;;/m00..0../s1
InChIKeyKMEMOIBPDCSSJL-NQSBEGEJSA-N
XLogP25.94
TPSA562.91 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002923.23
LogP ≤ 525.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid with MolForge

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Related Compounds

2-bromo-3-nitropyridine;deuterio(fluoro)methane;methane;methyl (2S)-3-(8-aminoimidazo[1,2-a]pyridin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-amino-3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoate;methyl (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoate;methyl (2S)-3-[8-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoate
CID 165003106

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid?
The IUPAC name of bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid (CID 159175174) is bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid.
What is the SMILES notation for bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid?
The canonical SMILES for bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid is CN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCc2c(c3ccc(Br)nc3n2C)C1.CN(C(=O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCc2c(c3ccc(Br)nc3n2C)C1.CNC1CCc2c(c3ccc(Br)nc3n2C)C1.CNC1CCc2c(c3ccc(Br)nc3n2C)C1.O=C(O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid?
The InChIKey is KMEMOIBPDCSSJL-NQSBEGEJSA-N. The full InChI is InChI=1S/2C28H27BrN6O5.2C18H24BrN3O2.C15H13N3O6.2C13H16BrN3/c2*1-32(18-9-12-24-21(15-18)20-10-13-26(29)31-27(20)33(24)2)28(36)23(14-17-6-4-3-5-7-17)30-22-11-8-19(34(37)38)16-25(22)35(39)40;2*1-18(2,3)24-17(23)21(4)11-6-8-14-13(10-11)12-7-9-15(19)20-16(12)22(14)5;19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24;2*1-15-8-3-5-11-10(7-8)9-4-6-12(14)16-13(9)17(11)2/h2*3-8,10-11,13,16,18,23,30H,9,12,14-15H2,1-2H3;2*7,9,11H,6,8,10H2,1-5H3;1-7,9,13,16H,8H2,(H,19,20);2*4,6,8,15H,3,5,7H2,1-2H3/t2*18?,23-;;;13-;;/m00..0../s1.
What are the key properties of bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid?
bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid has a molecular weight of 2923.23 g/mol, XLogP of 25.94, 27 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine);bis((2S)-N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-2-(2,4-dinitroanilino)-N-methyl-3-phenylpropanamide);bis(tert-butyl N-(2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl)-N-methylcarbamate);(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 159175174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).