(1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one

C28H28N4O5S — CID 171506844

IUPAC(1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCCOc1cc(S(C)(=O)=O)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)N(C)c3ccc(OC)cc34)ccc12
InChIInChI=1S/C28H28N4O5S/c1-5-37-25-14-18(38(4,34)35)8-10-22(25)29-26-19-9-6-16(12-23(19)30-31-26)21-15-28(21)20-13-17(36-3)7-11-24(20)32(2)27(28)33/h6-14,21H,5,15H2,1-4H3,(H2,29,30,31)/t21-,28-/m0/s1
InChIKeyANMUFWBUIYDNNY-KMRXNPHXSA-N
MW532.62 g/mol
LogP4.52
Rot. Bonds7

About (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one

(1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 171506844) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID171506844
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name(1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCCOc1cc(S(C)(=O)=O)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)N(C)c3ccc(OC)cc34)ccc12
InChIInChI=1S/C28H28N4O5S/c1-5-37-25-14-18(38(4,34)35)8-10-22(25)29-26-19-9-6-16(12-23(19)30-31-26)21-15-28(21)20-13-17(36-3)7-11-24(20)32(2)27(28)33/h6-14,21H,5,15H2,1-4H3,(H2,29,30,31)/t21-,28-/m0/s1
InChIKeyANMUFWBUIYDNNY-KMRXNPHXSA-N
XLogP4.52
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (CID 171506844) is (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is CCOc1cc(S(C)(=O)=O)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)N(C)c3ccc(OC)cc34)ccc12.
What is the InChIKey of (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is ANMUFWBUIYDNNY-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-5-37-25-14-18(38(4,34)35)8-10-22(25)29-26-19-9-6-16(12-23(19)30-31-26)21-15-28(21)20-13-17(36-3)7-11-24(20)32(2)27(28)33/h6-14,21H,5,15H2,1-4H3,(H2,29,30,31)/t21-,28-/m0/s1.
What are the key properties of (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 532.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[3-(2-ethoxy-4-methylsulfonylanilino)-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 171506844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).