methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

C21H28N4O5 — CID 118868560

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)NCCNC(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(28)23-10-9-22-19(27)25-11-14(18(26)29-4)17-13-7-5-6-8-15(13)24-16(17)12-25/h5-8,14,24H,9-12H2,1-4H3,(H,22,27)(H,23,28)
InChIKeyAKYTUDAODSOQQP-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 118868560) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID118868560
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)NCCNC(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(28)23-10-9-22-19(27)25-11-14(18(26)29-4)17-13-7-5-6-8-15(13)24-16(17)12-25/h5-8,14,24H,9-12H2,1-4H3,(H,22,27)(H,23,28)
InChIKeyAKYTUDAODSOQQP-UHFFFAOYSA-N
XLogP2.47
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate
CID 145012257
methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868557
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate
CID 118884495
tert-butyl N-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethyl]carbamate
CID 108864367
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
CID 90182349
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 166873095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 118868560) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is COC(=O)C1CN(C(=O)NCCNC(=O)OC(C)(C)C)Cc2[nH]c3ccccc3c21.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is AKYTUDAODSOQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2,3)30-20(28)23-10-9-22-19(27)25-11-14(18(26)29-4)17-13-7-5-6-8-15(13)24-16(17)12-25/h5-8,14,24H,9-12H2,1-4H3,(H,22,27)(H,23,28).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 118868560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).