(2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one

C22H24ClN3O2 — CID 46224757

IUPAC(2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C22H24ClN3O2/c1-12(2)19(24)22(28)26-9-8-16-17-11-14(23)6-7-18(17)25-20(16)21(26)13-4-3-5-15(27)10-13/h3-7,10-12,19,21,25,27H,8-9,24H2,1-2H3/t19-,21?/m0/s1
InChIKeyFRXODPNPSMUHSR-ZQRQZVKFSA-N
MW397.91 g/mol
LogP3.98
Rot. Bonds3

About (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one (PubChem CID 46224757) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one
PubChem CID46224757
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C22H24ClN3O2/c1-12(2)19(24)22(28)26-9-8-16-17-11-14(23)6-7-18(17)25-20(16)21(26)13-4-3-5-15(27)10-13/h3-7,10-12,19,21,25,27H,8-9,24H2,1-2H3/t19-,21?/m0/s1
InChIKeyFRXODPNPSMUHSR-ZQRQZVKFSA-N
XLogP3.98
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one (CID 46224757) is (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.
What is the InChIKey of (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one?
The InChIKey is FRXODPNPSMUHSR-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-12(2)19(24)22(28)26-9-8-16-17-11-14(23)6-7-18(17)25-20(16)21(26)13-4-3-5-15(27)10-13/h3-7,10-12,19,21,25,27H,8-9,24H2,1-2H3/t19-,21?/m0/s1.
What are the key properties of (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one has a molecular weight of 397.91 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 46224757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).