tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride

C102H119BBr3ClF5N13O14 — CID 158162229

About tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride (PubChem CID 158162229) has the molecular formula C102H119BBr3ClF5N13O14 and a molecular weight of 2133.12 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride
• PubChem CID: 158162229
• Molecular Formula: C102H119BBr3ClF5N13O14
• Molecular Weight: 2133.12 g/mol
• Exact Mass: 2128.63
• IUPAC Name: tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride
• SMILES: BrB(Br)Br.C.C.C.CCCC[C@@H](CNC(=O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1.[2H]CC
• InChI: InChI=1S/C26H32FN3O4.2C20H23FN4O2.C16H12FNO3.C15H10FNO3.C2H6.3CH4.BBr3.ClH/c1-5-6-8-18(29-25(33)34-26(2,3)4)15-28-24(32)23-21(16-11-13-17(27)14-12-16)19-9-7-10-20(31)22(19)30-23;2*21-13-8-6-12(7-9-13)17-15-4-1-5-16(26)18(15)25-19(17)20(27)24-11-14(23)3-2-10-22;1-21-12-4-2-3-11-13(9-5-7-10(17)8-6-9)15(16(19)20)18-14(11)12;16-9-6-4-8(5-7-9)12-10-2-1-3-11(18)13(10)17-14(12)15(19)20;1-2;;;;2-1(3)4;/h7,9-14,18,30-31H,5-6,8,15H2,1-4H3,(H,28,32)(H,29,33);2*1,4-9,14,25-26H,2-3,10-11,22-23H2,(H,24,27);2-8,18H,1H3,(H,19,20);1-7,17-18H,(H,19,20);1-2H3;3*1H4;;1H/t18-;2*14-;;;;;;;;/m000......../s1/i;;;;;1D
• InChIKey: DCOVHHNGPRKWAF-ZSLKHWMVSA-N
• XLogP: 23.01
• TPSA: 473.41 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.12
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride?

The IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride (CID 158162229) is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride?

The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride is BrB(Br)Br.C.C.C.CCCC[C@@H](CNC(=O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2c(O)cccc2c1-c1ccc(F)cc1.[2H]CC.

What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride?

The InChIKey is DCOVHHNGPRKWAF-ZSLKHWMVSA-N. The full InChI is InChI=1S/C26H32FN3O4.2C20H23FN4O2.C16H12FNO3.C15H10FNO3.C2H6.3CH4.BBr3.ClH/c1-5-6-8-18(29-25(33)34-26(2,3)4)15-28-24(32)23-21(16-11-13-17(27)14-12-16)19-9-7-10-20(31)22(19)30-23;2*21-13-8-6-12(7-9-13)17-15-4-1-5-16(26)18(15)25-19(17)20(27)24-11-14(23)3-2-10-22;1-21-12-4-2-3-11-13(9-5-7-10(17)8-6-9)15(16(19)20)18-14(11)12;16-9-6-4-8(5-7-9)12-10-2-1-3-11(18)13(10)17-14(12)15(19)20;1-2;;;;2-1(3)4;/h7,9-14,18,30-31H,5-6,8,15H2,1-4H3,(H,28,32)(H,29,33);2*1,4-9,14,25-26H,2-3,10-11,22-23H2,(H,24,27);2-8,18H,1H3,(H,19,20);1-7,17-18H,(H,19,20);1-2H3;3*1H4;;1H/t18-;2*14-;;;;;;;;/m000......../s1/i;;;;;1D;;;;;.

What are the key properties of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride?

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride has a molecular weight of 2133.12 g/mol, XLogP of 23.01, 27 rotatable bonds, 19 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;deuterioethane;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxylic acid;3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;tribromoborane;hydrochloride is sourced from PubChem (CID 158162229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).