(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C29H28N4O2 — CID 152996942

IUPAC(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H28N4O2/c1-35-21-10-12-25-23(16-21)29(28(34)30-25)17-24(29)19-7-11-22-26(15-19)31-32-27(22)18-5-8-20(9-6-18)33-13-3-2-4-14-33/h5-12,15-16,24H,2-4,13-14,17H2,1H3,(H,30,34)(H,31,32)/t24?,29-/m0/s1
InChIKeyUXJYZTJOSBTEDZ-PEFOLFAWSA-N
MW464.57 g/mol
LogP5.61
Rot. Bonds4

About (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 152996942) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID152996942
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H28N4O2/c1-35-21-10-12-25-23(16-21)29(28(34)30-25)17-24(29)19-7-11-22-26(15-19)31-32-27(22)18-5-8-20(9-6-18)33-13-3-2-4-14-33/h5-12,15-16,24H,2-4,13-14,17H2,1H3,(H,30,34)(H,31,32)/t24?,29-/m0/s1
InChIKeyUXJYZTJOSBTEDZ-PEFOLFAWSA-N
XLogP5.61
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 152996942) is (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCCCC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is UXJYZTJOSBTEDZ-PEFOLFAWSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-35-21-10-12-25-23(16-21)29(28(34)30-25)17-24(29)19-7-11-22-26(15-19)31-32-27(22)18-5-8-20(9-6-18)33-13-3-2-4-14-33/h5-12,15-16,24H,2-4,13-14,17H2,1H3,(H,30,34)(H,31,32)/t24?,29-/m0/s1.
What are the key properties of (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 464.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 152996942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).