5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

C31H29F3N4O5 — CID 67954752

IUPAC5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N4O3.C2HF3O2/c1-35-21-7-9-25-23(15-21)29(28(34)30-25)16-24(29)20-6-8-22-26(14-20)31-32-27(22)19-4-2-18(3-5-19)17-33-10-12-36-13-11-33;3-2(4,5)1(6)7/h2-9,14-15,24H,10-13,16-17H2,1H3,(H,30,34)(H,31,32);(H,6,7)
InChIKeyZWJPKLZCLNTBCX-UHFFFAOYSA-N
MW594.59 g/mol
LogP5.08
Rot. Bonds5

About 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67954752) has the molecular formula C31H29F3N4O5 and a molecular weight of 594.59 g/mol. Its IUPAC name is 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
PubChem CID67954752
Molecular FormulaC31H29F3N4O5
Molecular Weight594.59 g/mol
Exact Mass594.21
IUPAC Name5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N4O3.C2HF3O2/c1-35-21-7-9-25-23(15-21)29(28(34)30-25)16-24(29)20-6-8-22-26(14-20)31-32-27(22)19-4-2-18(3-5-19)17-33-10-12-36-13-11-33;3-2(4,5)1(6)7/h2-9,14-15,24H,10-13,16-17H2,1H3,(H,30,34)(H,31,32);(H,6,7)
InChIKeyZWJPKLZCLNTBCX-UHFFFAOYSA-N
XLogP5.08
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 67954752) is 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZWJPKLZCLNTBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C2HF3O2/c1-35-21-7-9-25-23(15-21)29(28(34)30-25)16-24(29)20-6-8-22-26(14-20)31-32-27(22)19-4-2-18(3-5-19)17-33-10-12-36-13-11-33;3-2(4,5)1(6)7/h2-9,14-15,24H,10-13,16-17H2,1H3,(H,30,34)(H,31,32);(H,6,7).
What are the key properties of 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid?
5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 594.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67954752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).