tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate

C25H28ClN3O4 — CID 59597095

IUPACtert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C25H28ClN3O4/c1-25(2,3)33-24(32)27-11-9-21(31)29-12-10-18-19-14-16(26)7-8-20(19)28-22(18)23(29)15-5-4-6-17(30)13-15/h4-8,13-14,23,28,30H,9-12H2,1-3H3,(H,27,32)
InChIKeyWJJGVXMKURKYJT-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate (PubChem CID 59597095) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
PubChem CID59597095
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Nametert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C25H28ClN3O4/c1-25(2,3)33-24(32)27-11-9-21(31)29-12-10-18-19-14-16(26)7-8-20(19)28-22(18)23(29)15-5-4-6-17(30)13-15/h4-8,13-14,23,28,30H,9-12H2,1-3H3,(H,27,32)
InChIKeyWJJGVXMKURKYJT-UHFFFAOYSA-N
XLogP4.92
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 59597152
1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 59597082
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143111264
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706557
ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550
ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 59421546
13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?
The InChIKey is WJJGVXMKURKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-25(2,3)33-24(32)27-11-9-21(31)29-12-10-18-19-14-16(26)7-8-20(19)28-22(18)23(29)15-5-4-6-17(30)13-15/h4-8,13-14,23,28,30H,9-12H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate has a molecular weight of 469.97 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 59597095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).