1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one

C32H41F2N5OSi — CID 157135390

IUPAC1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESCCCCN[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccc(N3CCN(C)CC3)cc2)N1C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C32H41F2N5OSi/c1-6-7-13-35-28-21-26-25-19-23(33)20-27(34)30(25)36-31(26)32(39(28)29(40)12-18-41(3,4)5)22-8-10-24(11-9-22)38-16-14-37(2)15-17-38/h8-11,19-20,28,32,35-36H,6-7,13-17,21H2,1-5H3/t28-,32+/m1/s1
InChIKeyAJOGWFVIJNYOJK-NSJVFKKDSA-N
MW577.80 g/mol
LogP5.27
Rot. Bonds6

About 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one

1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 157135390) has the molecular formula C32H41F2N5OSi and a molecular weight of 577.80 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
PubChem CID157135390
Molecular FormulaC32H41F2N5OSi
Molecular Weight577.80 g/mol
Exact Mass577.30
IUPAC Name1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESCCCCN[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccc(N3CCN(C)CC3)cc2)N1C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C32H41F2N5OSi/c1-6-7-13-35-28-21-26-25-19-23(33)20-27(34)30(25)36-31(26)32(39(28)29(40)12-18-41(3,4)5)22-8-10-24(11-9-22)38-16-14-37(2)15-17-38/h8-11,19-20,28,32,35-36H,6-7,13-17,21H2,1-5H3/t28-,32+/m1/s1
InChIKeyAJOGWFVIJNYOJK-NSJVFKKDSA-N
XLogP5.27
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.80
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The IUPAC name of 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one (CID 157135390) is 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one is CCCCN[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccc(N3CCN(C)CC3)cc2)N1C(=O)C#C[Si](C)(C)C.
What is the InChIKey of 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The InChIKey is AJOGWFVIJNYOJK-NSJVFKKDSA-N. The full InChI is InChI=1S/C32H41F2N5OSi/c1-6-7-13-35-28-21-26-25-19-23(33)20-27(34)30(25)36-31(26)32(39(28)29(40)12-18-41(3,4)5)22-8-10-24(11-9-22)38-16-14-37(2)15-17-38/h8-11,19-20,28,32,35-36H,6-7,13-17,21H2,1-5H3/t28-,32+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 577.80 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 157135390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).