2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 158303388) has the molecular formula C146H116B2Br2IN19O7 and a molecular weight of 2557.00 g/mol. Its IUPAC name is 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name	2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID	158303388
Molecular Formula	C146H116B2Br2IN19O7
Molecular Weight	2557.00 g/mol
Exact Mass	2553.69
IUPAC Name	2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILES	Brc1cnc2c(n1)c(-c1cc3ccccc3[nH]1)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Brc1cnc2c(n1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccccc5[nH]4)c3n2)c1.C=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccccc4[nH]2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CC1(C)OB(C2=Cc3ccccc3C2)OC1(C)C
InChI	InChI=1S/C42H31N5O.C33H23BrN4.C24H16BrIN4.C23H17N5O.C15H19BO2.C9H10BNO3/c1-2-39(48)44-34-23-14-16-29(25-34)38-27-43-41-40(46-38)35(37-26-30-15-12-13-24-36(30)45-37)28-47(41)42(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33;34-30-21-35-32-31(37-30)27(29-20-23-12-10-11-19-28(23)36-29)22-38(32)33(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;25-20-16-27-23-21(28-20)22(26)29-30(23)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-2-21(29)26-16-8-5-7-14(10-16)20-13-25-23-22(28-20)17(12-24-23)19-11-15-6-3-4-9-18(15)27-19;1-14(2)15(3,4)18-16(17-14)13-9-11-7-5-6-8-12(11)10-13;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2-28,45H,1H2,(H,44,48);1-22,36H;1-16H;2-13,27H,1H2,(H,24,25)(H,26,29);5-9H,10H2,1-4H3;2-6,13-14H,1H2,(H,11,12)
InChIKey	GMTSEPCAVZDYRK-UHFFFAOYSA-N
XLogP	31.07
TPSA	340.18 Å²
H-Bond Donors	9
H-Bond Acceptors	19
Rotatable Bonds	25
Heavy Atoms	177
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2557.00
LogP ≤ 5	31.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 158303388) is 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

What is the SMILES notation for 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The canonical SMILES for 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is Brc1cnc2c(n1)c(-c1cc3ccccc3[nH]1)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Brc1cnc2c(n1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccccc5[nH]4)c3n2)c1.C=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccccc4[nH]2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CC1(C)OB(C2=Cc3ccccc3C2)OC1(C)C.

What is the InChIKey of 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is GMTSEPCAVZDYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O.C33H23BrN4.C24H16BrIN4.C23H17N5O.C15H19BO2.C9H10BNO3/c1-2-39(48)44-34-23-14-16-29(25-34)38-27-43-41-40(46-38)35(37-26-30-15-12-13-24-36(30)45-37)28-47(41)42(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33;34-30-21-35-32-31(37-30)27(29-20-23-12-10-11-19-28(23)36-29)22-38(32)33(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;25-20-16-27-23-21(28-20)22(26)29-30(23)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-2-21(29)26-16-8-5-7-14(10-16)20-13-25-23-22(28-20)17(12-24-23)19-11-15-6-3-4-9-18(15)27-19;1-14(2)15(3,4)18-16(17-14)13-9-11-7-5-6-8-12(11)10-13;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2-28,45H,1H2,(H,44,48);1-22,36H;1-16H;2-13,27H,1H2,(H,24,25)(H,26,29);5-9H,10H2,1-4H3;2-6,13-14H,1H2,(H,11,12).

What are the key properties of 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

Where does this data come from?

All data for 2-bromo-7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine;5-bromo-3-iodo-1-tritylpyrazolo[3,4-b]pyrazine;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[3-[7-(1H-indol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;N-[3-[7-(1H-indol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 158303388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).