methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

C21H27N3O5 — CID 118868557

IUPACmethyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)CN(C)C(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(27)23(4)12-17(25)24-10-14(19(26)28-5)18-13-8-6-7-9-15(13)22-16(18)11-24/h6-9,14,22H,10-12H2,1-5H3
InChIKeyPTFBTSNRYRUUAN-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 118868557) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID118868557
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)CN(C)C(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(27)23(4)12-17(25)24-10-14(19(26)28-5)18-13-8-6-7-9-15(13)22-16(18)11-24/h6-9,14,22H,10-12H2,1-5H3
InChIKeyPTFBTSNRYRUUAN-UHFFFAOYSA-N
XLogP2.63
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868560
tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate
CID 145012257
tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane
CID 142611114
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
CID 137176430
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
CID 107245125
methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405452
tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 130476222
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 118868557) is methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is COC(=O)C1CN(C(=O)CN(C)C(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21.
What is the InChIKey of methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is PTFBTSNRYRUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-20(27)23(4)12-17(25)24-10-14(19(26)28-5)18-13-8-6-7-9-15(13)22-16(18)11-24/h6-9,14,22H,10-12H2,1-5H3.
What are the key properties of methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 118868557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).