ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid

C132H165BBrN13O20 — CID 167650529

About ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid

ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid (PubChem CID 167650529) has the molecular formula C132H165BBrN13O20 and a molecular weight of 2344.56 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid
• PubChem CID: 167650529
• Molecular Formula: C132H165BBrN13O20
• Molecular Weight: 2344.56 g/mol
• Exact Mass: 2342.16
• IUPAC Name: ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid
• SMILES: C.CC(C)C[C@H](CC(=O)Cn1c2ccccc2c2ccncc21)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)C[C@H](CC(=O)Cn1c2ccccc2c2ccncc21)C(=O)O.CCOC(=O)CBr.CCOC(=O)Cn1c2ccccc2c2ccncc21.CCOC(=O)[C@@H](CC(=O)Cn1c2ccccc2c2ccncc21)CC(C)C.CCOC(=O)[C@@H](N)CC(C)C.CO.CO.O=C(O)Cn1c2ccccc2c2ccncc21.c1ccc2c(c1)Cc1cnccc1-2
• InChI: InChI=1S/C35H48BN3O4.C22H26N2O3.C20H22N2O3.C15H14N2O2.C13H10N2O2.C12H9N.C8H17NO2.C4H7BrO2.2CH4O.CH4/c1-21(2)14-23(16-25(40)20-39-28-11-9-8-10-26(28)27-12-13-37-19-29(27)39)33(41)38-32(15-22(3)4)36-42-31-18-24-17-30(34(24,5)6)35(31,7)43-36;1-4-27-22(26)16(11-15(2)3)12-17(25)14-24-20-8-6-5-7-18(20)19-9-10-23-13-21(19)24;1-13(2)9-14(20(24)25)10-15(23)12-22-18-6-4-3-5-16(18)17-7-8-21-11-19(17)22;1-2-19-15(18)10-17-13-6-4-3-5-11(13)12-7-8-16-9-14(12)17;16-13(17)8-15-11-4-2-1-3-9(11)10-5-6-14-7-12(10)15;1-2-4-11-9(3-1)7-10-8-13-6-5-12(10)11;1-4-11-8(10)7(9)5-6(2)3;1-2-7-4(6)3-5;2*1-2;/h8-13,19,21-24,30-32H,14-18,20H2,1-7H3,(H,38,41);5-10,13,15-16H,4,11-12,14H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3,(H,24,25);3-9H,2,10H2,1H3;1-7H,8H2,(H,16,17);1-6,8H,7H2;6-7H,4-5,9H2,1-3H3;2-3H2,1H3;2*2H,1H3;1H4/t23-,24+,30+,31-,32+,35+;16-;14-;;;;7-;;;;/m111...0..../s1
• InChIKey: QMXVICKGWAJVPJ-YSPGRZHVSA-N
• XLogP: 24.28
• TPSA: 447.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.56
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid?

The IUPAC name of ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid (CID 167650529) is ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid.

What is the SMILES notation for ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid?

The canonical SMILES for ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid is C.CC(C)C[C@H](CC(=O)Cn1c2ccccc2c2ccncc21)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)C[C@H](CC(=O)Cn1c2ccccc2c2ccncc21)C(=O)O.CCOC(=O)CBr.CCOC(=O)Cn1c2ccccc2c2ccncc21.CCOC(=O)[C@@H](CC(=O)Cn1c2ccccc2c2ccncc21)CC(C)C.CCOC(=O)[C@@H](N)CC(C)C.CO.CO.O=C(O)Cn1c2ccccc2c2ccncc21.c1ccc2c(c1)Cc1cnccc1-2.

What is the InChIKey of ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid?

The InChIKey is QMXVICKGWAJVPJ-YSPGRZHVSA-N. The full InChI is InChI=1S/C35H48BN3O4.C22H26N2O3.C20H22N2O3.C15H14N2O2.C13H10N2O2.C12H9N.C8H17NO2.C4H7BrO2.2CH4O.CH4/c1-21(2)14-23(16-25(40)20-39-28-11-9-8-10-26(28)27-12-13-37-19-29(27)39)33(41)38-32(15-22(3)4)36-42-31-18-24-17-30(34(24,5)6)35(31,7)43-36;1-4-27-22(26)16(11-15(2)3)12-17(25)14-24-20-8-6-5-7-18(20)19-9-10-23-13-21(19)24;1-13(2)9-14(20(24)25)10-15(23)12-22-18-6-4-3-5-16(18)17-7-8-21-11-19(17)22;1-2-19-15(18)10-17-13-6-4-3-5-11(13)12-7-8-16-9-14(12)17;16-13(17)8-15-11-4-2-1-3-9(11)10-5-6-14-7-12(10)15;1-2-4-11-9(3-1)7-10-8-13-6-5-12(10)11;1-4-11-8(10)7(9)5-6(2)3;1-2-7-4(6)3-5;2*1-2;/h8-13,19,21-24,30-32H,14-18,20H2,1-7H3,(H,38,41);5-10,13,15-16H,4,11-12,14H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3,(H,24,25);3-9H,2,10H2,1H3;1-7H,8H2,(H,16,17);1-6,8H,7H2;6-7H,4-5,9H2,1-3H3;2-3H2,1H3;2*2H,1H3;1H4/t23-,24+,30+,31-,32+,35+;16-;14-;;;;7-;;;;/m111...0..../s1.

What are the key properties of ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid?

ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid has a molecular weight of 2344.56 g/mol, XLogP of 24.28, 37 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-4-methylpentanoate;ethyl 2-bromoacetate;ethyl (2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoate;ethyl 2-pyrido[3,4-b]indol-9-ylacetate;9H-indeno[2,1-c]pyridine;methane;methanol;(2R)-2-(2-methylpropyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanamide;(2R)-2-(2-methylpropyl)-4-oxo-5-pyrido[3,4-b]indol-9-ylpentanoic acid;2-pyrido[3,4-b]indol-9-ylacetic acid is sourced from PubChem (CID 167650529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).