(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C30H29FN4O2 — CID 58486156

IUPAC(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5(F)CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H29FN4O2/c1-35-13-11-29(31,12-14-35)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)33-34-27)24-17-30(24)23-16-21(37-2)8-10-25(23)32-28(30)36/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,32,36)(H,33,34)/t24-,30-/m0/s1
InChIKeyMRRJIJBPTGTPLV-NGQVCNFZSA-N
MW496.59 g/mol
LogP5.51
Rot. Bonds4

About (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486156) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486156
Molecular FormulaC30H29FN4O2
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Name(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5(F)CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H29FN4O2/c1-35-13-11-29(31,12-14-35)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)33-34-27)24-17-30(24)23-16-21(37-2)8-10-25(23)32-28(30)36/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,32,36)(H,33,34)/t24-,30-/m0/s1
InChIKeyMRRJIJBPTGTPLV-NGQVCNFZSA-N
XLogP5.51
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486156) is (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5(F)CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is MRRJIJBPTGTPLV-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-35-13-11-29(31,12-14-35)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)33-34-27)24-17-30(24)23-16-21(37-2)8-10-25(23)32-28(30)36/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,32,36)(H,33,34)/t24-,30-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 496.59 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).