tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate

C25H29N3O4 — CID 145281640

IUPACtert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)26-15-21(29)28-13-12-19-18-10-5-6-11-20(18)27-22(19)23(28)16-8-7-9-17(14-16)31-4/h5-11,14,23,27H,12-13,15H2,1-4H3,(H,26,30)
InChIKeyASAAMTKFXGCRSA-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate (PubChem CID 145281640) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
PubChem CID145281640
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nametert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
SMILESCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)26-15-21(29)28-13-12-19-18-10-5-6-11-20(18)27-22(19)23(28)16-8-7-9-17(14-16)31-4/h5-11,14,23,27H,12-13,15H2,1-4H3,(H,26,30)
InChIKeyASAAMTKFXGCRSA-UHFFFAOYSA-N
XLogP4.18
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095
tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597149
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42460412
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide
CID 42705180
N-cyclohexyl-6-methoxy-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 17026746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate (CID 145281640) is tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate is COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
The InChIKey is ASAAMTKFXGCRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)26-15-21(29)28-13-12-19-18-10-5-6-11-20(18)27-22(19)23(28)16-8-7-9-17(14-16)31-4/h5-11,14,23,27H,12-13,15H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 145281640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).