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

C27H32F2N4OSi — CID 156644983

IUPAC1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-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(N)cc2)N1C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C27H32F2N4OSi/c1-5-6-12-31-23-16-21-20-14-18(28)15-22(29)25(20)32-26(21)27(17-7-9-19(30)10-8-17)33(23)24(34)11-13-35(2,3)4/h7-10,14-15,23,27,31-32H,5-6,12,16,30H2,1-4H3/t23-,27+/m1/s1
InChIKeyOKVNHHBMAUHYHI-KCWPFWIISA-N
MW494.66 g/mol
LogP5.10
Rot. Bonds5

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

1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 156644983) has the molecular formula C27H32F2N4OSi and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
PubChem CID156644983
Molecular FormulaC27H32F2N4OSi
Molecular Weight494.66 g/mol
Exact Mass494.23
IUPAC Name1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-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(N)cc2)N1C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C27H32F2N4OSi/c1-5-6-12-31-23-16-21-20-14-18(28)15-22(29)25(20)32-26(21)27(17-7-9-19(30)10-8-17)33(23)24(34)11-13-35(2,3)4/h7-10,14-15,23,27,31-32H,5-6,12,16,30H2,1-4H3/t23-,27+/m1/s1
InChIKeyOKVNHHBMAUHYHI-KCWPFWIISA-N
XLogP5.10
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The IUPAC name of 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one (CID 156644983) is 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-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)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-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(N)cc2)N1C(=O)C#C[Si](C)(C)C.
What is the InChIKey of 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
The InChIKey is OKVNHHBMAUHYHI-KCWPFWIISA-N. The full InChI is InChI=1S/C27H32F2N4OSi/c1-5-6-12-31-23-16-21-20-14-18(28)15-22(29)25(20)32-26(21)27(17-7-9-19(30)10-8-17)33(23)24(34)11-13-35(2,3)4/h7-10,14-15,23,27,31-32H,5-6,12,16,30H2,1-4H3/t23-,27+/m1/s1.
What are the key properties of 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?
1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 494.66 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 156644983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).