1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine

C170H149F6N29O — CID 159662202

About 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine

1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 159662202) has the molecular formula C170H149F6N29O and a molecular weight of 2728.25 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159662202
• Molecular Formula: C170H149F6N29O
• Molecular Weight: 2728.25 g/mol
• Exact Mass: 2726.24
• IUPAC Name: 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc4c(c3)OCCN4C)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4CC)c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2ccn3CC2CCCC2)cc1F
• InChI: InChI=1S/C29H26FN5.C29H27FN4O.4C28H24FN5/c1-3-35-26-11-9-21(14-22(26)16-33-35)29-28(20-8-10-25(31-2)24(30)15-20)23-12-13-34(27(23)17-32-29)18-19-6-4-5-7-19;1-31-24-9-7-20(15-23(24)30)28-22-11-12-34(18-19-5-3-4-6-19)26(22)17-32-29(28)21-8-10-25-27(16-21)35-14-13-33(25)2;2*1-30-25-10-7-19(14-23(25)29)27-22-11-12-34(16-18-5-3-4-6-18)26(22)15-31-28(27)20-8-9-24-21(13-20)17-33(2)32-24;2*1-30-24-9-7-19(14-23(24)29)27-22-11-12-34(17-18-5-3-4-6-18)26(22)16-31-28(27)20-8-10-25-21(13-20)15-32-33(25)2/h8-17,19H,3-7,18H2,1H3;7-12,15-17,19H,3-6,13-14,18H2,2H3;2*7-15,17-18H,3-6,16H2,2H3;2*7-16,18H,3-6,17H2,2H3
• InChIKey: MSYLOOXZYZVBCK-UHFFFAOYSA-N
• XLogP: 43.25
• TPSA: 234.65 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2728.25
LogP ≤ 5	43.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 159662202) is 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine is [C-]#[N+]c1ccc(-c2c(-c3ccc4c(c3)OCCN4C)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4CC)c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2ccn3CC2CCCC2)cc1F.[C-]#[N+]c1ccc(-c2c(-c3ccc4nn(C)cc4c3)ncc3c2ccn3CC2CCCC2)cc1F.

What is the InChIKey of 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is MSYLOOXZYZVBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5.C29H27FN4O.4C28H24FN5/c1-3-35-26-11-9-21(14-22(26)16-33-35)29-28(20-8-10-25(31-2)24(30)15-20)23-12-13-34(27(23)17-32-29)18-19-6-4-5-7-19;1-31-24-9-7-20(15-23(24)30)28-22-11-12-34(18-19-5-3-4-6-19)26(22)17-32-29(28)21-8-10-25-27(16-21)35-14-13-33(25)2;2*1-30-25-10-7-19(14-23(25)29)27-22-11-12-34(16-18-5-3-4-6-18)26(22)15-31-28(27)20-8-9-24-21(13-20)17-33(2)32-24;2*1-30-24-9-7-19(14-23(24)29)27-22-11-12-34(17-18-5-3-4-6-18)26(22)16-31-28(27)20-8-10-25-21(13-20)15-32-33(25)2/h8-17,19H,3-7,18H2,1H3;7-12,15-17,19H,3-6,13-14,18H2,2H3;2*7-15,17-18H,3-6,16H2,2H3;2*7-16,18H,3-6,17H2,2H3.

What are the key properties of 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?

1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 2728.25 g/mol, XLogP of 43.25, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopentylmethyl)-5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridine;bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);bis(1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)pyrrolo[2,3-c]pyridine);7-[1-(cyclopentylmethyl)-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159662202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).