5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C32H32N4O3 — CID 90849602

IUPAC5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)C1(CC1c1ccc3c(/C=C/c4ccc(CN5CCCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C32H32N4O3/c1-38-24-9-12-29-26(18-24)32(31(37)33-29)19-27(32)23-8-10-25-28(34-35-30(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-2-15-39-16-14-36/h3-12,17-18,27H,2,13-16,19-20H2,1H3,(H,33,37)(H,34,35)/b11-7+
InChIKeyJMTRRULAOAXREB-YRNVUSSQSA-N
MW520.63 g/mol
LogP5.34
Rot. Bonds6

About 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 90849602) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID90849602
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)C1(CC1c1ccc3c(/C=C/c4ccc(CN5CCCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C32H32N4O3/c1-38-24-9-12-29-26(18-24)32(31(37)33-29)19-27(32)23-8-10-25-28(34-35-30(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-2-15-39-16-14-36/h3-12,17-18,27H,2,13-16,19-20H2,1H3,(H,33,37)(H,34,35)/b11-7+
InChIKeyJMTRRULAOAXREB-YRNVUSSQSA-N
XLogP5.34
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 90849602) is 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)C1(CC1c1ccc3c(/C=C/c4ccc(CN5CCCOCC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is JMTRRULAOAXREB-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-38-24-9-12-29-26(18-24)32(31(37)33-29)19-27(32)23-8-10-25-28(34-35-30(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-2-15-39-16-14-36/h3-12,17-18,27H,2,13-16,19-20H2,1H3,(H,33,37)(H,34,35)/b11-7+.
What are the key properties of 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 520.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 90849602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).