1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

C25H27N3O2 — CID 139446791

IUPAC1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](c2ccc(N3CCOCC3)cc2)c2[nH]c3ccccc3c2C[C@@H]1C
InChIInChI=1S/C25H27N3O2/c1-3-23(29)28-17(2)16-21-20-6-4-5-7-22(20)26-24(21)25(28)18-8-10-19(11-9-18)27-12-14-30-15-13-27/h3-11,17,25-26H,1,12-16H2,2H3/t17-,25-/m0/s1
InChIKeySALLZLKOBQJTST-GKVSMKOHSA-N
MW401.51 g/mol
LogP4.05
Rot. Bonds3

About 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 139446791) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
PubChem CID139446791
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](c2ccc(N3CCOCC3)cc2)c2[nH]c3ccccc3c2C[C@@H]1C
InChIInChI=1S/C25H27N3O2/c1-3-23(29)28-17(2)16-21-20-6-4-5-7-22(20)26-24(21)25(28)18-8-10-19(11-9-18)27-12-14-30-15-13-27/h3-11,17,25-26H,1,12-16H2,2H3/t17-,25-/m0/s1
InChIKeySALLZLKOBQJTST-GKVSMKOHSA-N
XLogP4.05
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446534
2-chloro-1-[(3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446465
2-chloro-1-[(1S,3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446572
1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 168895281
(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
CID 139446619
2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446951
(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 139431835
(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 139431881
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 138392461
methyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate
CID 123915473
(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 139431916
3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 175880913

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 139446791) is 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H](c2ccc(N3CCOCC3)cc2)c2[nH]c3ccccc3c2C[C@@H]1C.
What is the InChIKey of 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The InChIKey is SALLZLKOBQJTST-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-23(29)28-17(2)16-21-20-6-4-5-7-22(20)26-24(21)25(28)18-8-10-19(11-9-18)27-12-14-30-15-13-27/h3-11,17,25-26H,1,12-16H2,2H3/t17-,25-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139446791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).