methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate

C31H37N3O9 — CID 70954401

About methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate

methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate (PubChem CID 70954401) has the molecular formula C31H37N3O9 and a molecular weight of 595.65 g/mol. Its IUPAC name is methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate
• PubChem CID: 70954401
• Molecular Formula: C31H37N3O9
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.25
• IUPAC Name: methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate
• SMILES: COC(=O)CCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(CN(CC(=O)OC)CC(=O)OC)c1O2
• InChI: InChI=1S/C31H37N3O9/c1-30(2)24-10-6-7-11-25(24)33(15-9-8-12-26(35)40-3)31(30)14-13-21-16-23(34(38)39)17-22(29(21)43-31)18-32(19-27(36)41-4)20-28(37)42-5/h6-7,10-11,13-14,16-17H,8-9,12,15,18-20H2,1-5H3
• InChIKey: IYGUCILOGQNLRY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 137.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate?

The IUPAC name of methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate (CID 70954401) is methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate.

What is the SMILES notation for methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate?

The canonical SMILES for methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate is COC(=O)CCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(CN(CC(=O)OC)CC(=O)OC)c1O2.

What is the InChIKey of methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate?

The InChIKey is IYGUCILOGQNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O9/c1-30(2)24-10-6-7-11-25(24)33(15-9-8-12-26(35)40-3)31(30)14-13-21-16-23(34(38)39)17-22(29(21)43-31)18-32(19-27(36)41-4)20-28(37)42-5/h6-7,10-11,13-14,16-17H,8-9,12,15,18-20H2,1-5H3.

What are the key properties of methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate?

methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate has a molecular weight of 595.65 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate is sourced from PubChem (CID 70954401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).