2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid

C32H27Cl2FN4O4 — CID 144988399

IUPAC2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid
SMILESO=C(O)CNc1ccc(N2CC=C3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)C2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C32H27Cl2FN4O4/c33-18-6-11-22-24(14-18)37-31(43)32(22)28(21-2-1-3-23(34)29(21)35)27-25(39(32)16-17-4-5-17)12-13-38(30(27)42)20-9-7-19(8-10-20)36-15-26(40)41/h1-3,6-12,14,17,27-28,36H,4-5,13,15-16H2,(H,37,43)(H,40,41)/t27-,28+,32?/m1/s1
InChIKeyKFHRTSIZXLOGJU-OMUWIBBISA-N
MW621.50 g/mol
LogP5.83
Rot. Bonds7

About 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid

2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid (PubChem CID 144988399) has the molecular formula C32H27Cl2FN4O4 and a molecular weight of 621.50 g/mol. Its IUPAC name is 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid
PubChem CID144988399
Molecular FormulaC32H27Cl2FN4O4
Molecular Weight621.50 g/mol
Exact Mass620.14
IUPAC Name2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid
SMILESO=C(O)CNc1ccc(N2CC=C3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)C2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C32H27Cl2FN4O4/c33-18-6-11-22-24(14-18)37-31(43)32(22)28(21-2-1-3-23(34)29(21)35)27-25(39(32)16-17-4-5-17)12-13-38(30(27)42)20-9-7-19(8-10-20)36-15-26(40)41/h1-3,6-12,14,17,27-28,36H,4-5,13,15-16H2,(H,37,43)(H,40,41)/t27-,28+,32?/m1/s1
InChIKeyKFHRTSIZXLOGJU-OMUWIBBISA-N
XLogP5.83
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.50
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid?
The IUPAC name of 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid (CID 144988399) is 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid.
What is the SMILES notation for 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid?
The canonical SMILES for 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid is O=C(O)CNc1ccc(N2CC=C3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)C2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1.
What is the InChIKey of 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid?
The InChIKey is KFHRTSIZXLOGJU-OMUWIBBISA-N. The full InChI is InChI=1S/C32H27Cl2FN4O4/c33-18-6-11-22-24(14-18)37-31(43)32(22)28(21-2-1-3-23(34)29(21)35)27-25(39(32)16-17-4-5-17)12-13-38(30(27)42)20-9-7-19(8-10-20)36-15-26(40)41/h1-3,6-12,14,17,27-28,36H,4-5,13,15-16H2,(H,37,43)(H,40,41)/t27-,28+,32?/m1/s1.
What are the key properties of 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid?
2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid has a molecular weight of 621.50 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid is sourced from PubChem (CID 144988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).