methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate

C31H33Cl2FN4O4 — CID 158247675

IUPACmethane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
SMILESC.COCCN1[C@H]2CC(c3ccc(C(=O)OC)cc3N)N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H29Cl2FN4O4.CH4/c1-40-11-10-37-24-14-22(17-8-6-15(12-21(17)34)28(38)41-2)35-27(24)25(18-4-3-5-20(32)26(18)33)30(37)19-9-7-16(31)13-23(19)36-29(30)39;/h3-9,12-13,22,24-25,27,35H,10-11,14,34H2,1-2H3,(H,36,39);1H4/t22?,24-,25-,27+,30+;/m0./s1
InChIKeyGGICQHAYFVAOBL-VIXRFLSZSA-N
MW615.53 g/mol
LogP5.50
Rot. Bonds6

About methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate

methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate (PubChem CID 158247675) has the molecular formula C31H33Cl2FN4O4 and a molecular weight of 615.53 g/mol. Its IUPAC name is methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate.

Molecular Properties

Compound Namemethane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
PubChem CID158247675
Molecular FormulaC31H33Cl2FN4O4
Molecular Weight615.53 g/mol
Exact Mass614.19
IUPAC Namemethane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
SMILESC.COCCN1[C@H]2CC(c3ccc(C(=O)OC)cc3N)N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H29Cl2FN4O4.CH4/c1-40-11-10-37-24-14-22(17-8-6-15(12-21(17)34)28(38)41-2)35-27(24)25(18-4-3-5-20(32)26(18)33)30(37)19-9-7-16(31)13-23(19)36-29(30)39;/h3-9,12-13,22,24-25,27,35H,10-11,14,34H2,1-2H3,(H,36,39);1H4/t22?,24-,25-,27+,30+;/m0./s1
InChIKeyGGICQHAYFVAOBL-VIXRFLSZSA-N
XLogP5.50
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate with MolForge

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Related Compounds

methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
CID 129029179
methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclobutylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
CID 129264099
methyl 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoate
CID 162651173
methyl 4-[(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoate
CID 129028641
methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-1'-hydroxy-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoate
CID 129028571
4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-2-methoxybenzoic acid
CID 140925803
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
CID 159782774
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129264113
methane;methyl 4-[(3R,3'S,3'aR,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 160957033
methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-3-nitrobenzoate
CID 129264176

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate?
The IUPAC name of methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate (CID 158247675) is methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate.
What is the SMILES notation for methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate?
The canonical SMILES for methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate is C.COCCN1[C@H]2CC(c3ccc(C(=O)OC)cc3N)N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate?
The InChIKey is GGICQHAYFVAOBL-VIXRFLSZSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O4.CH4/c1-40-11-10-37-24-14-22(17-8-6-15(12-21(17)34)28(38)41-2)35-27(24)25(18-4-3-5-20(32)26(18)33)30(37)19-9-7-16(31)13-23(19)36-29(30)39;/h3-9,12-13,22,24-25,27,35H,10-11,14,34H2,1-2H3,(H,36,39);1H4/t22?,24-,25-,27+,30+;/m0./s1.
What are the key properties of methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate?
methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate has a molecular weight of 615.53 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate is sourced from PubChem (CID 158247675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).