(2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

C31H28BrN5O4 — CID 135639815

About (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

(2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (PubChem CID 135639815) has the molecular formula C31H28BrN5O4 and a molecular weight of 614.50 g/mol. Its IUPAC name is (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one.

Molecular Properties

• Compound Name: (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
• PubChem CID: 135639815
• Molecular Formula: C31H28BrN5O4
• Molecular Weight: 614.50 g/mol
• Exact Mass: 613.13
• IUPAC Name: (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
• SMILES: O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CCc2[nH]c3c(Br)cccc3c2C1
• InChI: InChI=1S/C31H28BrN5O4/c32-24-4-1-3-21-23-16-34(10-9-25(23)33-29(21)24)31(39)22-13-17-12-20(37(40)41)7-8-27(17)36-14-18-11-19(30(22)36)15-35-26(18)5-2-6-28(35)38/h1-8,12,18-19,22,30,33H,9-11,13-16H2/t18?,19?,22-,30+/m1/s1
• InChIKey: VEKMGOKRBQYCTC-WSKAUMEPSA-N
• XLogP: 4.75
• TPSA: 104.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

The IUPAC name of (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (CID 135639815) is (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one.

What is the SMILES notation for (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

The canonical SMILES for (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one is O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CCc2[nH]c3c(Br)cccc3c2C1.

What is the InChIKey of (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

The InChIKey is VEKMGOKRBQYCTC-WSKAUMEPSA-N. The full InChI is InChI=1S/C31H28BrN5O4/c32-24-4-1-3-21-23-16-34(10-9-25(23)33-29(21)24)31(39)22-13-17-12-20(37(40)41)7-8-27(17)36-14-18-11-19(30(22)36)15-35-26(18)5-2-6-28(35)38/h1-8,12,18-19,22,30,33H,9-11,13-16H2/t18?,19?,22-,30+/m1/s1.

What are the key properties of (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

(2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one has a molecular weight of 614.50 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one is sourced from PubChem (CID 135639815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).