ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate

C34H31Cl2FN4O6 — CID 163844617

IUPACethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CC(=O)[C@@H]3[C@H](C2)N(CC2CC2)[C@@]2(C(=O)Nc4cc(Cl)ccc42)[C@H]3c2cccc(Cl)c2F)cc1C
InChIInChI=1S/C34H31Cl2FN4O6/c1-3-47-32(43)21-13-26(41(45)46)25(11-17(21)2)39-15-27-29(28(42)16-39)30(20-5-4-6-23(36)31(20)37)34(40(27)14-18-7-8-18)22-10-9-19(35)12-24(22)38-33(34)44/h4-6,9-13,18,27,29-30H,3,7-8,14-16H2,1-2H3,(H,38,44)/t27-,29-,30-,34+/m0/s1
InChIKeyOPASKGKYEABFRV-FCABEXICSA-N
MW681.55 g/mol
LogP6.26
Rot. Bonds7

About ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate

ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate (PubChem CID 163844617) has the molecular formula C34H31Cl2FN4O6 and a molecular weight of 681.55 g/mol. Its IUPAC name is ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate
PubChem CID163844617
Molecular FormulaC34H31Cl2FN4O6
Molecular Weight681.55 g/mol
Exact Mass680.16
IUPAC Nameethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CC(=O)[C@@H]3[C@H](C2)N(CC2CC2)[C@@]2(C(=O)Nc4cc(Cl)ccc42)[C@H]3c2cccc(Cl)c2F)cc1C
InChIInChI=1S/C34H31Cl2FN4O6/c1-3-47-32(43)21-13-26(41(45)46)25(11-17(21)2)39-15-27-29(28(42)16-39)30(20-5-4-6-23(36)31(20)37)34(40(27)14-18-7-8-18)22-10-9-19(35)12-24(22)38-33(34)44/h4-6,9-13,18,27,29-30H,3,7-8,14-16H2,1-2H3,(H,38,44)/t27-,29-,30-,34+/m0/s1
InChIKeyOPASKGKYEABFRV-FCABEXICSA-N
XLogP6.26
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate?
The IUPAC name of ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate (CID 163844617) is ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate?
The canonical SMILES for ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(N2CC(=O)[C@@H]3[C@H](C2)N(CC2CC2)[C@@]2(C(=O)Nc4cc(Cl)ccc42)[C@H]3c2cccc(Cl)c2F)cc1C.
What is the InChIKey of ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate?
The InChIKey is OPASKGKYEABFRV-FCABEXICSA-N. The full InChI is InChI=1S/C34H31Cl2FN4O6/c1-3-47-32(43)21-13-26(41(45)46)25(11-17(21)2)39-15-27-29(28(42)16-39)30(20-5-4-6-23(36)31(20)37)34(40(27)14-18-7-8-18)22-10-9-19(35)12-24(22)38-33(34)44/h4-6,9-13,18,27,29-30H,3,7-8,14-16H2,1-2H3,(H,38,44)/t27-,29-,30-,34+/m0/s1.
What are the key properties of ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate?
ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate has a molecular weight of 681.55 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 163844617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).