1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone

C94H98Br2ClN13O5 — CID 167703847

IUPAC1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CO)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@@H]3C)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@@H]3C)c3ncc(Br)cc32)cc1
InChIInChI=1S/C26H29N3O.C23H23BrN4O.C23H25ClN2O2.C22H21BrN4O/c1-18(2)20-8-13-23-24(16-20)29(22-11-9-21(27-4)10-12-22)19(3)26(23)25(30)17-28-14-6-5-7-15-28;1-15-6-4-5-11-27(15)14-21(29)22-16(2)28(19-9-7-18(25-3)8-10-19)20-12-17(24)13-26-23(20)22;1-16-23(22(28)14-25-11-3-2-4-12-25)20-10-5-17(15-27)13-21(20)26(16)19-8-6-18(24)7-9-19;1-14-5-4-10-26(14)13-20(28)21-15(2)27(18-8-6-17(24-3)7-9-18)19-11-16(23)12-25-22(19)21/h8-13,16,18H,5-7,14-15,17H2,1-3H3;7-10,12-13,15H,4-6,11,14H2,1-2H3;5-10,13,27H,2-4,11-12,14-15H2,1H3;6-9,11-12,14H,4-5,10,13H2,1-2H3/t;15-;;14-/m.0.0/s1
InChIKeyYUMPOXXGYHBOOF-DDUDQIHXSA-N
MW1685.16 g/mol
LogP22.05
Rot. Bonds18

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167703847) has the molecular formula C94H98Br2ClN13O5 and a molecular weight of 1685.16 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone
PubChem CID167703847
Molecular FormulaC94H98Br2ClN13O5
Molecular Weight1685.16 g/mol
Exact Mass1681.59
IUPAC Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CO)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@@H]3C)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@@H]3C)c3ncc(Br)cc32)cc1
InChIInChI=1S/C26H29N3O.C23H23BrN4O.C23H25ClN2O2.C22H21BrN4O/c1-18(2)20-8-13-23-24(16-20)29(22-11-9-21(27-4)10-12-22)19(3)26(23)25(30)17-28-14-6-5-7-15-28;1-15-6-4-5-11-27(15)14-21(29)22-16(2)28(19-9-7-18(25-3)8-10-19)20-12-17(24)13-26-23(20)22;1-16-23(22(28)14-25-11-3-2-4-12-25)20-10-5-17(15-27)13-21(20)26(16)19-8-6-18(24)7-9-19;1-14-5-4-10-26(14)13-20(28)21-15(2)27(18-8-6-17(24-3)7-9-18)19-11-16(23)12-25-22(19)21/h8-13,16,18H,5-7,14-15,17H2,1-3H3;7-10,12-13,15H,4-6,11,14H2,1-2H3;5-10,13,27H,2-4,11-12,14-15H2,1H3;6-9,11-12,14H,4-5,10,13H2,1-2H3/t;15-;;14-/m.0.0/s1
InChIKeyYUMPOXXGYHBOOF-DDUDQIHXSA-N
XLogP22.05
TPSA160.05 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.16
LogP ≤ 522.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone (CID 167703847) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone is Cc1c(C(=O)CN2CCCCC2)c2ccc(CO)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@@H]3C)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@@H]3C)c3ncc(Br)cc32)cc1.
What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is YUMPOXXGYHBOOF-DDUDQIHXSA-N. The full InChI is InChI=1S/C26H29N3O.C23H23BrN4O.C23H25ClN2O2.C22H21BrN4O/c1-18(2)20-8-13-23-24(16-20)29(22-11-9-21(27-4)10-12-22)19(3)26(23)25(30)17-28-14-6-5-7-15-28;1-15-6-4-5-11-27(15)14-21(29)22-16(2)28(19-9-7-18(25-3)8-10-19)20-12-17(24)13-26-23(20)22;1-16-23(22(28)14-25-11-3-2-4-12-25)20-10-5-17(15-27)13-21(20)26(16)19-8-6-18(24)7-9-19;1-14-5-4-10-26(14)13-20(28)21-15(2)27(18-8-6-17(24-3)7-9-18)19-11-16(23)12-25-22(19)21/h8-13,16,18H,5-7,14-15,17H2,1-3H3;7-10,12-13,15H,4-6,11,14H2,1-2H3;5-10,13,27H,2-4,11-12,14-15H2,1H3;6-9,11-12,14H,4-5,10,13H2,1-2H3/t;15-;;14-/m.0.0/s1.
What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1685.16 g/mol, XLogP of 22.05, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167703847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).