(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile

C25H25ClN4O2 — CID 139446619

IUPAC(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
SMILESC[C@H]1Cc2c([nH]c3ccc(C#N)cc23)[C@H](c2ccc(N3CCOCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C25H25ClN4O2/c1-16-12-21-20-13-17(15-27)2-7-22(20)28-24(21)25(30(16)23(31)14-26)18-3-5-19(6-4-18)29-8-10-32-11-9-29/h2-7,13,16,25,28H,8-12,14H2,1H3/t16-,25-/m0/s1
InChIKeyBNUQAURPFZHILU-LMKMVOKYSA-N
MW448.95 g/mol
LogP3.98
Rot. Bonds3

About (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile

(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile (PubChem CID 139446619) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile.

Molecular Properties

Compound Name(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
PubChem CID139446619
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
SMILESC[C@H]1Cc2c([nH]c3ccc(C#N)cc23)[C@H](c2ccc(N3CCOCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C25H25ClN4O2/c1-16-12-21-20-13-17(15-27)2-7-22(20)28-24(21)25(30(16)23(31)14-26)18-3-5-19(6-4-18)29-8-10-32-11-9-29/h2-7,13,16,25,28H,8-12,14H2,1H3/t16-,25-/m0/s1
InChIKeyBNUQAURPFZHILU-LMKMVOKYSA-N
XLogP3.98
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.98
H-Bond Donors ≤ 51
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': 'alkyl_halide', '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-[(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
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
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
4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
CID 139446491
6-morpholin-4-yl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
CID 68738034
4-bromo-14-hydroxy-10-(4-morpholin-4-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one
CID 90926220
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide
CID 163970096
2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 165078795
[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
CID 139446910
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile?
The IUPAC name of (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) is (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile.
What is the SMILES notation for (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile?
The canonical SMILES for (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile is C[C@H]1Cc2c([nH]c3ccc(C#N)cc23)[C@H](c2ccc(N3CCOCC3)cc2)N1C(=O)CCl.
What is the InChIKey of (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile?
The InChIKey is BNUQAURPFZHILU-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-16-12-21-20-13-17(15-27)2-7-22(20)28-24(21)25(30(16)23(31)14-26)18-3-5-19(6-4-18)29-8-10-32-11-9-29/h2-7,13,16,25,28H,8-12,14H2,1H3/t16-,25-/m0/s1.
What are the key properties of (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile?
(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile has a molecular weight of 448.95 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile is sourced from PubChem (CID 139446619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).