(3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]

C23H29N3O2 — CID 154035374

IUPAC(3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]
SMILESCOc1cc2c(cc1C)[C@]1(CO2)CN(CN2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C23H29N3O2/c1-17-12-19-22(13-21(17)27-3)28-15-23(19)14-26(20-7-5-4-6-18(20)23)16-25-10-8-24(2)9-11-25/h4-7,12-13H,8-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyKFYJHJOTMFXHEG-QHCPKHFHSA-N
MW379.50 g/mol
LogP2.71
Rot. Bonds3

About (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]

(3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole] (PubChem CID 154035374) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole].

Molecular Properties

Compound Name(3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]
PubChem CID154035374
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]
SMILESCOc1cc2c(cc1C)[C@]1(CO2)CN(CN2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C23H29N3O2/c1-17-12-19-22(13-21(17)27-3)28-15-23(19)14-26(20-7-5-4-6-18(20)23)16-25-10-8-24(2)9-11-25/h4-7,12-13H,8-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyKFYJHJOTMFXHEG-QHCPKHFHSA-N
XLogP2.71
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]?
The IUPAC name of (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole] (CID 154035374) is (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole].
What is the SMILES notation for (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]?
The canonical SMILES for (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole] is COc1cc2c(cc1C)[C@]1(CO2)CN(CN2CCN(C)CC2)c2ccccc21.
What is the InChIKey of (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]?
The InChIKey is KFYJHJOTMFXHEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17-12-19-22(13-21(17)27-3)28-15-23(19)14-26(20-7-5-4-6-18(20)23)16-25-10-8-24(2)9-11-25/h4-7,12-13H,8-11,14-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole]?
(3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole] has a molecular weight of 379.50 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-5-methyl-1'-[(4-methylpiperazin-1-yl)methyl]spiro[2H-1-benzofuran-3,3'-2H-indole] is sourced from PubChem (CID 154035374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).