1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone

C94H97BrN16O7 — CID 167648184

IUPAC1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1c(C(=O)CN2CCCCC2)c2ccccc2n1-c1ccc([N+](=O)[O-])cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CCCC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncccc32)cc1
InChIInChI=1S/C28H31N5O2.C22H21BrN4O.C22H22N4O.C22H23N3O3/c1-20-27(25(34)19-31-12-4-3-5-13-31)28-24(33(20)23-10-8-22(29-2)9-11-23)16-21(18-30-28)17-26(35)32-14-6-7-15-32;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18;1-16-21(20(27)15-25-13-4-3-5-14-25)22-19(7-6-12-24-22)26(16)18-10-8-17(23-2)9-11-18;1-16-22(21(26)15-23-13-5-2-6-14-23)19-7-3-4-8-20(19)24(16)17-9-11-18(12-10-17)25(27)28/h8-11,16,18H,3-7,12-15,17,19H2,1H3;6-9,12-13H,3-5,10-11,14H2,1H3;6-12H,3-5,13-15H2,1H3;3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeyQEJVLMWOBJMCEA-UHFFFAOYSA-N
MW1642.82 g/mol
LogP19.10
Rot. Bonds19

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167648184) has the molecular formula C94H97BrN16O7 and a molecular weight of 1642.82 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone
PubChem CID167648184
Molecular FormulaC94H97BrN16O7
Molecular Weight1642.82 g/mol
Exact Mass1640.69
IUPAC Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1c(C(=O)CN2CCCCC2)c2ccccc2n1-c1ccc([N+](=O)[O-])cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CCCC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncccc32)cc1
InChIInChI=1S/C28H31N5O2.C22H21BrN4O.C22H22N4O.C22H23N3O3/c1-20-27(25(34)19-31-12-4-3-5-13-31)28-24(33(20)23-10-8-22(29-2)9-11-23)16-21(18-30-28)17-26(35)32-14-6-7-15-32;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18;1-16-21(20(27)15-25-13-4-3-5-14-25)22-19(7-6-12-24-22)26(16)18-10-8-17(23-2)9-11-18;1-16-22(21(26)15-23-13-5-2-6-14-23)19-7-3-4-8-20(19)24(16)17-9-11-18(12-10-17)25(27)28/h8-11,16,18H,3-7,12-15,17,19H2,1H3;6-9,12-13H,3-5,10-11,14H2,1H3;6-12H,3-5,13-15H2,1H3;3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeyQEJVLMWOBJMCEA-UHFFFAOYSA-N
XLogP19.10
TPSA216.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.82
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-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-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-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-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone (CID 167648184) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-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-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-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-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone is Cc1c(C(=O)CN2CCCCC2)c2ccccc2n1-c1ccc([N+](=O)[O-])cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CCCC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncccc32)cc1.
What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is QEJVLMWOBJMCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.C22H21BrN4O.C22H22N4O.C22H23N3O3/c1-20-27(25(34)19-31-12-4-3-5-13-31)28-24(33(20)23-10-8-22(29-2)9-11-23)16-21(18-30-28)17-26(35)32-14-6-7-15-32;1-15-21(20(28)14-26-10-4-3-5-11-26)22-19(12-16(23)13-25-22)27(15)18-8-6-17(24-2)7-9-18;1-16-21(20(27)15-25-13-4-3-5-14-25)22-19(7-6-12-24-22)26(16)18-10-8-17(23-2)9-11-18;1-16-22(21(26)15-23-13-5-2-6-14-23)19-7-3-4-8-20(19)24(16)17-9-11-18(12-10-17)25(27)28/h8-11,16,18H,3-7,12-15,17,19H2,1H3;6-9,12-13H,3-5,10-11,14H2,1H3;6-12H,3-5,13-15H2,1H3;3-4,7-12H,2,5-6,13-15H2,1H3.
What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone?
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1642.82 g/mol, XLogP of 19.10, 19 rotatable bonds, 0 hydrogen bond donors, and 18 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-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167648184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).