(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one

C25H21N3O — CID 98289203

IUPAC(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one
SMILESO=C1[C@H]([C@@H]2NCCc3c2[nH]c2ccccc32)c2ccccc2N1c1ccccc1
InChIInChI=1S/C25H21N3O/c29-25-22(19-11-5-7-13-21(19)28(25)16-8-2-1-3-9-16)24-23-18(14-15-26-24)17-10-4-6-12-20(17)27-23/h1-13,22,24,26-27H,14-15H2/t22-,24-/m0/s1
InChIKeyFHGRMQONXLFYLC-UPVQGACJSA-N
MW379.46 g/mol
LogP4.82
Rot. Bonds2

About (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one

(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one (PubChem CID 98289203) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one
PubChem CID98289203
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one
SMILESO=C1[C@H]([C@@H]2NCCc3c2[nH]c2ccccc32)c2ccccc2N1c1ccccc1
InChIInChI=1S/C25H21N3O/c29-25-22(19-11-5-7-13-21(19)28(25)16-8-2-1-3-9-16)24-23-18(14-15-26-24)17-10-4-6-12-20(17)27-23/h1-13,22,24,26-27H,14-15H2/t22-,24-/m0/s1
InChIKeyFHGRMQONXLFYLC-UPVQGACJSA-N
XLogP4.82
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 14381905
(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 102059616
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278
1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3300125
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 14946832
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764
5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione
CID 90719643
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one?
The IUPAC name of (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one (CID 98289203) is (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one.
What is the SMILES notation for (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one?
The canonical SMILES for (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one is O=C1[C@H]([C@@H]2NCCc3c2[nH]c2ccccc32)c2ccccc2N1c1ccccc1.
What is the InChIKey of (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one?
The InChIKey is FHGRMQONXLFYLC-UPVQGACJSA-N. The full InChI is InChI=1S/C25H21N3O/c29-25-22(19-11-5-7-13-21(19)28(25)16-8-2-1-3-9-16)24-23-18(14-15-26-24)17-10-4-6-12-20(17)27-23/h1-13,22,24,26-27H,14-15H2/t22-,24-/m0/s1.
What are the key properties of (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one?
(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one has a molecular weight of 379.46 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one is sourced from PubChem (CID 98289203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).