methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate

C32H29Cl2FN4O4 — CID 130381250

IUPACmethyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
SMILESCOC(=O)c1cc2c(OC[C@H]3C[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)N3CC3CC3)n[nH]c2cc1C
InChIInChI=1S/C32H29Cl2FN4O4/c1-16-10-26-22(13-21(16)30(40)42-2)29(38-37-26)43-15-19-12-24(20-4-3-5-25(34)28(20)35)32(39(19)14-17-6-7-17)23-9-8-18(33)11-27(23)36-31(32)41/h3-5,8-11,13,17,19,24H,6-7,12,14-15H2,1-2H3,(H,36,41)(H,37,38)/t19-,24-,32-/m1/s1
InChIKeyUURDHZSYHSAPPT-MKEOQHBVSA-N
MW623.51 g/mol
LogP6.60
Rot. Bonds7

About methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate

methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate (PubChem CID 130381250) has the molecular formula C32H29Cl2FN4O4 and a molecular weight of 623.51 g/mol. Its IUPAC name is methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
PubChem CID130381250
Molecular FormulaC32H29Cl2FN4O4
Molecular Weight623.51 g/mol
Exact Mass622.15
IUPAC Namemethyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
SMILESCOC(=O)c1cc2c(OC[C@H]3C[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)N3CC3CC3)n[nH]c2cc1C
InChIInChI=1S/C32H29Cl2FN4O4/c1-16-10-26-22(13-21(16)30(40)42-2)29(38-37-26)43-15-19-12-24(20-4-3-5-25(34)28(20)35)32(39(19)14-17-6-7-17)23-9-8-18(33)11-27(23)36-31(32)41/h3-5,8-11,13,17,19,24H,6-7,12,14-15H2,1-2H3,(H,36,41)(H,37,38)/t19-,24-,32-/m1/s1
InChIKeyUURDHZSYHSAPPT-MKEOQHBVSA-N
XLogP6.60
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate (CID 130381250) is methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate is COC(=O)c1cc2c(OC[C@H]3C[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)N3CC3CC3)n[nH]c2cc1C.
What is the InChIKey of methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate?
The InChIKey is UURDHZSYHSAPPT-MKEOQHBVSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O4/c1-16-10-26-22(13-21(16)30(40)42-2)29(38-37-26)43-15-19-12-24(20-4-3-5-25(34)28(20)35)32(39(19)14-17-6-7-17)23-9-8-18(33)11-27(23)36-31(32)41/h3-5,8-11,13,17,19,24H,6-7,12,14-15H2,1-2H3,(H,36,41)(H,37,38)/t19-,24-,32-/m1/s1.
What are the key properties of methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate?
methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate has a molecular weight of 623.51 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate is sourced from PubChem (CID 130381250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).