methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate

C27H27N3O5 — CID 102359520

About methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate

methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate (PubChem CID 102359520) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate
• PubChem CID: 102359520
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate
• SMILES: COC(=O)[C@H]1[C@H](Nc2ccc(OC)cc2)c2cc(OC)ccc2N[C@@]12C(=O)Nc1ccc(C)cc12
• InChI: InChI=1S/C27H27N3O5/c1-15-5-11-22-20(13-15)27(26(32)29-22)23(25(31)35-4)24(28-16-6-8-17(33-2)9-7-16)19-14-18(34-3)10-12-21(19)30-27/h5-14,23-24,28,30H,1-4H3,(H,29,32)/t23-,24-,27-/m1/s1
• InChIKey: NEGPGAGNVNOFAD-FKCDAAJZSA-N
• XLogP: 4.23
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate?

The IUPAC name of methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate (CID 102359520) is methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate.

What is the SMILES notation for methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate?

The canonical SMILES for methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate is COC(=O)[C@H]1[C@H](Nc2ccc(OC)cc2)c2cc(OC)ccc2N[C@@]12C(=O)Nc1ccc(C)cc12.

What is the InChIKey of methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate?

The InChIKey is NEGPGAGNVNOFAD-FKCDAAJZSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-15-5-11-22-20(13-15)27(26(32)29-22)23(25(31)35-4)24(28-16-6-8-17(33-2)9-7-16)19-14-18(34-3)10-12-21(19)30-27/h5-14,23-24,28,30H,1-4H3,(H,29,32)/t23-,24-,27-/m1/s1.

What are the key properties of methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate?

methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate is sourced from PubChem (CID 102359520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).