tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C24H33N3O5 — CID 44578774

IUPACtert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H33N3O5/c1-7-14(2)20(22(29)31-6)26-21(28)19-12-16-15-10-8-9-11-17(15)25-18(16)13-27(19)23(30)32-24(3,4)5/h8-11,14,19-20,25H,7,12-13H2,1-6H3,(H,26,28)/t14?,19-,20-/m0/s1
InChIKeyHGIHHVZLJDFVOI-JEYZWWAPSA-N
MW443.54 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 44578774) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID44578774
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H33N3O5/c1-7-14(2)20(22(29)31-6)26-21(28)19-12-16-15-10-8-9-11-17(15)25-18(16)13-27(19)23(30)32-24(3,4)5/h8-11,14,19-20,25H,7,12-13H2,1-6H3,(H,26,28)/t14?,19-,20-/m0/s1
InChIKeyHGIHHVZLJDFVOI-JEYZWWAPSA-N
XLogP3.53
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate 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

2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
tert-butyl (3S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53304216
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
tert-butyl (3S)-3-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53304869
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199
tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10209591
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
CID 87250756
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 70157358
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 44578774) is tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is HGIHHVZLJDFVOI-JEYZWWAPSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-7-14(2)20(22(29)31-6)26-21(28)19-12-16-15-10-8-9-11-17(15)25-18(16)13-27(19)23(30)32-24(3,4)5/h8-11,14,19-20,25H,7,12-13H2,1-6H3,(H,26,28)/t14?,19-,20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 44578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).