tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate

C23H26N2O2 — CID 177311349

IUPACtert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1
InChIInChI=1S/C23H26N2O2/c1-14-13-18-17-7-5-6-8-19(17)25-21(18)20(24-14)15-9-11-16(12-10-15)22(26)27-23(2,3)4/h5-12,14,20,24-25H,13H2,1-4H3/t14-,20-/m0/s1
InChIKeyXULKQLHEKNFTPJ-XOBRGWDASA-N
MW362.47 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate

tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate (PubChem CID 177311349) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
PubChem CID177311349
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1
InChIInChI=1S/C23H26N2O2/c1-14-13-18-17-7-5-6-8-19(17)25-21(18)20(24-14)15-9-11-16(12-10-15)22(26)27-23(2,3)4/h5-12,14,20,24-25H,13H2,1-4H3/t14-,20-/m0/s1
InChIKeyXULKQLHEKNFTPJ-XOBRGWDASA-N
XLogP4.75
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide
CID 139446855
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 139431916
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate?
The IUPAC name of tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate (CID 177311349) is tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)OC(C)(C)C)cc2)N1.
What is the InChIKey of tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate?
The InChIKey is XULKQLHEKNFTPJ-XOBRGWDASA-N. The full InChI is InChI=1S/C23H26N2O2/c1-14-13-18-17-7-5-6-8-19(17)25-21(18)20(24-14)15-9-11-16(12-10-15)22(26)27-23(2,3)4/h5-12,14,20,24-25H,13H2,1-4H3/t14-,20-/m0/s1.
What are the key properties of tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate?
tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate has a molecular weight of 362.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate is sourced from PubChem (CID 177311349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).