4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid

C30H28Cl2FN3O3 — CID 162665106

IUPAC4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid
SMILESC[C@H]1[C@@H](NCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C30H28Cl2FN3O3/c1-16-27(34-14-17-7-9-19(10-8-17)28(37)38)25(21-3-2-4-23(32)26(21)33)30(36(16)15-18-5-6-18)22-12-11-20(31)13-24(22)35-29(30)39/h2-4,7-13,16,18,25,27,34H,5-6,14-15H2,1H3,(H,35,39)(H,37,38)/t16-,25-,27+,30+/m0/s1
InChIKeyLOSZKERARNYENB-VBIQYGPKSA-N
MW568.48 g/mol
LogP6.03
Rot. Bonds7

About 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid

4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid (PubChem CID 162665106) has the molecular formula C30H28Cl2FN3O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid
PubChem CID162665106
Molecular FormulaC30H28Cl2FN3O3
Molecular Weight568.48 g/mol
Exact Mass567.15
IUPAC Name4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid
SMILESC[C@H]1[C@@H](NCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C30H28Cl2FN3O3/c1-16-27(34-14-17-7-9-19(10-8-17)28(37)38)25(21-3-2-4-23(32)26(21)33)30(36(16)15-18-5-6-18)22-12-11-20(31)13-24(22)35-29(30)39/h2-4,7-13,16,18,25,27,34H,5-6,14-15H2,1H3,(H,35,39)(H,37,38)/t16-,25-,27+,30+/m0/s1
InChIKeyLOSZKERARNYENB-VBIQYGPKSA-N
XLogP6.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid (CID 162665106) is 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid is C[C@H]1[C@@H](NCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid?
The InChIKey is LOSZKERARNYENB-VBIQYGPKSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O3/c1-16-27(34-14-17-7-9-19(10-8-17)28(37)38)25(21-3-2-4-23(32)26(21)33)30(36(16)15-18-5-6-18)22-12-11-20(31)13-24(22)35-29(30)39/h2-4,7-13,16,18,25,27,34H,5-6,14-15H2,1H3,(H,35,39)(H,37,38)/t16-,25-,27+,30+/m0/s1.
What are the key properties of 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid?
4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid has a molecular weight of 568.48 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 162665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).