tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride

C102H124BBr3ClN13O15 — CID 158434508

About tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride

tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride (PubChem CID 158434508) has the molecular formula C102H124BBr3ClN13O15 and a molecular weight of 2059.17 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride
• PubChem CID: 158434508
• Molecular Formula: C102H124BBr3ClN13O15
• Molecular Weight: 2059.17 g/mol
• Exact Mass: 2054.67
• IUPAC Name: tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride
• SMILES: BrB(Br)Br.C.C.CO.COc1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.Cl.NCCC[C@@H](N)CNC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.NCCC[C@@H](N)CNC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.[2H]CC
• InChI: InChI=1S/C26H33N3O4.2C20H24N4O2.C16H13NO3.C15H11NO3.C2H6.CH4O.2CH4.BBr3.ClH/c1-17(6-5-13-27-25(32)33-26(2,3)4)16-28-24(31)23-15-20-8-7-19(14-22(20)29-23)18-9-11-21(30)12-10-18;2*21-9-1-2-16(22)12-23-20(26)19-11-15-4-3-14(10-18(15)24-19)13-5-7-17(25)8-6-13;1-20-13-6-4-10(5-7-13)11-2-3-12-9-15(16(18)19)17-14(12)8-11;17-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)16-13(11)7-10;2*1-2;;;2-1(3)4;/h7-12,14-15,17,29-30H,5-6,13,16H2,1-4H3,(H,27,32)(H,28,31);2*3-8,10-11,16,24-25H,1-2,9,12,21-22H2,(H,23,26);2-9,17H,1H3,(H,18,19);1-8,16-17H,(H,18,19);1-2H3;2H,1H3;2*1H4;;1H/t17-;2*16-;;;;;;;;/m111......../s1/i;;;;;1D
• InChIKey: HDPPRSJVTFDCCB-CRGTUBFFSA-N
• XLogP: 21.15
• TPSA: 493.64 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2059.17
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride?

The IUPAC name of tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride (CID 158434508) is tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride.

What is the SMILES notation for tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride?

The canonical SMILES for tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride is BrB(Br)Br.C.C.CO.COc1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.Cl.NCCC[C@@H](N)CNC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.NCCC[C@@H](N)CNC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(O)cc3)cc2[nH]1.[2H]CC.

What is the InChIKey of tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride?

The InChIKey is HDPPRSJVTFDCCB-CRGTUBFFSA-N. The full InChI is InChI=1S/C26H33N3O4.2C20H24N4O2.C16H13NO3.C15H11NO3.C2H6.CH4O.2CH4.BBr3.ClH/c1-17(6-5-13-27-25(32)33-26(2,3)4)16-28-24(31)23-15-20-8-7-19(14-22(20)29-23)18-9-11-21(30)12-10-18;2*21-9-1-2-16(22)12-23-20(26)19-11-15-4-3-14(10-18(15)24-19)13-5-7-17(25)8-6-13;1-20-13-6-4-10(5-7-13)11-2-3-12-9-15(16(18)19)17-14(12)8-11;17-12-5-3-9(4-6-12)10-1-2-11-8-14(15(18)19)16-13(11)7-10;2*1-2;;;2-1(3)4;/h7-12,14-15,17,29-30H,5-6,13,16H2,1-4H3,(H,27,32)(H,28,31);2*3-8,10-11,16,24-25H,1-2,9,12,21-22H2,(H,23,26);2-9,17H,1H3,(H,18,19);1-8,16-17H,(H,18,19);1-2H3;2H,1H3;2*1H4;;1H/t17-;2*16-;;;;;;;;/m111......../s1/i;;;;;1D;;;;;.

What are the key properties of tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride?

tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride has a molecular weight of 2059.17 g/mol, XLogP of 21.15, 27 rotatable bonds, 20 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R)-5-[[6-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;deuterioethane;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-hydroxyphenyl)-1H-indole-2-carboxamide);6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;methane;methanol;6-(4-methoxyphenyl)-1H-indole-2-carboxylic acid;tribromoborane;hydrochloride is sourced from PubChem (CID 158434508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).