5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid

C30H25Cl2FN4O4 — CID 118636513

IUPAC5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cn1
InChIInChI=1S/C30H25Cl2FN4O4/c31-16-6-8-19-22(12-16)35-29(41)30(19)25(18-2-1-3-20(32)26(18)33)24-23(37(30)14-15-4-5-15)10-11-36(27(24)38)17-7-9-21(28(39)40)34-13-17/h1-3,6-9,12-13,15,23-25H,4-5,10-11,14H2,(H,35,41)(H,39,40)/t23-,24+,25-,30+/m0/s1
InChIKeyNDQAVYAZELNUII-YDXRHMNESA-N
MW595.46 g/mol
LogP5.30
Rot. Bonds5

About 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid

5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid (PubChem CID 118636513) has the molecular formula C30H25Cl2FN4O4 and a molecular weight of 595.46 g/mol. Its IUPAC name is 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid
PubChem CID118636513
Molecular FormulaC30H25Cl2FN4O4
Molecular Weight595.46 g/mol
Exact Mass594.12
IUPAC Name5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cn1
InChIInChI=1S/C30H25Cl2FN4O4/c31-16-6-8-19-22(12-16)35-29(41)30(19)25(18-2-1-3-20(32)26(18)33)24-23(37(30)14-15-4-5-15)10-11-36(27(24)38)17-7-9-21(28(39)40)34-13-17/h1-3,6-9,12-13,15,23-25H,4-5,10-11,14H2,(H,35,41)(H,39,40)/t23-,24+,25-,30+/m0/s1
InChIKeyNDQAVYAZELNUII-YDXRHMNESA-N
XLogP5.30
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid (CID 118636513) is 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid is O=C(O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cn1.
What is the InChIKey of 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid?
The InChIKey is NDQAVYAZELNUII-YDXRHMNESA-N. The full InChI is InChI=1S/C30H25Cl2FN4O4/c31-16-6-8-19-22(12-16)35-29(41)30(19)25(18-2-1-3-20(32)26(18)33)24-23(37(30)14-15-4-5-15)10-11-36(27(24)38)17-7-9-21(28(39)40)34-13-17/h1-3,6-9,12-13,15,23-25H,4-5,10-11,14H2,(H,35,41)(H,39,40)/t23-,24+,25-,30+/m0/s1.
What are the key properties of 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid?
5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid has a molecular weight of 595.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,3'R,3'aS,7'aS)-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]pyridine-2-carboxylic acid is sourced from PubChem (CID 118636513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).