1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal

C99H107ClN14O8 — CID 167569769

IUPAC1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal
SMILESCc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(OC)OC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC=O)cc32)cc1
InChIInChI=1S/C30H36N4O4.C25H26N4O2.C23H23N3O.C21H22ClN3O/c1-21-29(27(36)20-33-16-6-5-7-17-33)30-26(34(21)24-11-9-23(31-2)10-12-24)18-22(19-32-30)8-13-25(35)14-15-28(37-3)38-4;1-18-24(23(31)17-28-12-4-3-5-13-28)25-22(15-19(16-27-25)7-6-14-30)29(18)21-10-8-20(26-2)9-11-21;1-17-23(22(27)16-25-14-6-3-7-15-25)20-8-4-5-9-21(20)26(17)19-12-10-18(24-2)11-13-19;1-15-20(19(26)14-24-12-3-2-4-13-24)21-18(6-5-11-23-21)25(15)17-9-7-16(22)8-10-17/h9-12,18-19,28H,5-8,13-17,20H2,1,3-4H3;8-11,14-16H,3-7,12-13,17H2,1H3;4-5,8-13H,3,6-7,14-16H2,1H3;5-11H,2-4,12-14H2,1H3
InChIKeyFTEOJRLYRDOZJY-UHFFFAOYSA-N
MW1656.49 g/mol
LogP19.95
Rot. Bonds27

About 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal

1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal (PubChem CID 167569769) has the molecular formula C99H107ClN14O8 and a molecular weight of 1656.49 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal
PubChem CID167569769
Molecular FormulaC99H107ClN14O8
Molecular Weight1656.49 g/mol
Exact Mass1654.81
IUPAC Name1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal
SMILESCc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(OC)OC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC=O)cc32)cc1
InChIInChI=1S/C30H36N4O4.C25H26N4O2.C23H23N3O.C21H22ClN3O/c1-21-29(27(36)20-33-16-6-5-7-17-33)30-26(34(21)24-11-9-23(31-2)10-12-24)18-22(19-32-30)8-13-25(35)14-15-28(37-3)38-4;1-18-24(23(31)17-28-12-4-3-5-13-28)25-22(15-19(16-27-25)7-6-14-30)29(18)21-10-8-20(26-2)9-11-21;1-17-23(22(27)16-25-14-6-3-7-15-25)20-8-4-5-9-21(20)26(17)19-12-10-18(24-2)11-13-19;1-15-20(19(26)14-24-12-3-2-4-13-24)21-18(6-5-11-23-21)25(15)17-9-7-16(22)8-10-17/h9-12,18-19,28H,5-8,13-17,20H2,1,3-4H3;8-11,14-16H,3-7,12-13,17H2,1H3;4-5,8-13H,3,6-7,14-16H2,1H3;5-11H,2-4,12-14H2,1H3
InChIKeyFTEOJRLYRDOZJY-UHFFFAOYSA-N
XLogP19.95
TPSA205.31 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.49
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal?
The IUPAC name of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal (CID 167569769) is 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal is Cc1c(C(=O)CN2CCCCC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(OC)OC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC=O)cc32)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal?
The InChIKey is FTEOJRLYRDOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4.C25H26N4O2.C23H23N3O.C21H22ClN3O/c1-21-29(27(36)20-33-16-6-5-7-17-33)30-26(34(21)24-11-9-23(31-2)10-12-24)18-22(19-32-30)8-13-25(35)14-15-28(37-3)38-4;1-18-24(23(31)17-28-12-4-3-5-13-28)25-22(15-19(16-27-25)7-6-14-30)29(18)21-10-8-20(26-2)9-11-21;1-17-23(22(27)16-25-14-6-3-7-15-25)20-8-4-5-9-21(20)26(17)19-12-10-18(24-2)11-13-19;1-15-20(19(26)14-24-12-3-2-4-13-24)21-18(6-5-11-23-21)25(15)17-9-7-16(22)8-10-17/h9-12,18-19,28H,5-8,13-17,20H2,1,3-4H3;8-11,14-16H,3-7,12-13,17H2,1H3;4-5,8-13H,3,6-7,14-16H2,1H3;5-11H,2-4,12-14H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal?
1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal has a molecular weight of 1656.49 g/mol, XLogP of 19.95, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6,6-dimethoxyhexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanal is sourced from PubChem (CID 167569769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).