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

C30H30N4O2 — CID 58486259

IUPAC(2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N4O2/c1-34-13-11-19(12-14-34)18-3-5-20(6-4-18)28-23-9-7-21(15-27(23)32-33-28)25-17-30(25)24-16-22(36-2)8-10-26(24)31-29(30)35/h3-10,15-16,19,25H,11-14,17H2,1-2H3,(H,31,35)(H,32,33)/t25-,30-/m0/s1
InChIKeyGTYYPLPRQQGVLG-QCDSWUKFSA-N
MW478.60 g/mol
LogP5.43
Rot. Bonds4

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

(2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486259) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486259
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N4O2/c1-34-13-11-19(12-14-34)18-3-5-20(6-4-18)28-23-9-7-21(15-27(23)32-33-28)25-17-30(25)24-16-22(36-2)8-10-26(24)31-29(30)35/h3-10,15-16,19,25H,11-14,17H2,1-2H3,(H,31,35)(H,32,33)/t25-,30-/m0/s1
InChIKeyGTYYPLPRQQGVLG-QCDSWUKFSA-N
XLogP5.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486259) is (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(C5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is GTYYPLPRQQGVLG-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-34-13-11-19(12-14-34)18-3-5-20(6-4-18)28-23-9-7-21(15-27(23)32-33-28)25-17-30(25)24-16-22(36-2)8-10-26(24)31-29(30)35/h3-10,15-16,19,25H,11-14,17H2,1-2H3,(H,31,35)(H,32,33)/t25-,30-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 478.60 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[4-(1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).