tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate

C21H23Cl2N3O3 — CID 118595162

IUPACtert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c3ccc(Cl)cc3c3cc(Cl)cnc32)[C@H](O)C1
InChIInChI=1S/C21H23Cl2N3O3/c1-21(2,3)29-20(28)25-7-6-17(18(27)11-25)26-16-5-4-12(22)8-14(16)15-9-13(23)10-24-19(15)26/h4-5,8-10,17-18,27H,6-7,11H2,1-3H3/t17?,18-/m1/s1
InChIKeyXASFRHUAPULVRF-QRWMCTBCSA-N
MW436.34 g/mol
LogP5.04
Rot. Bonds1

About tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 118595162) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
PubChem CID118595162
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Nametert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c3ccc(Cl)cc3c3cc(Cl)cnc32)[C@H](O)C1
InChIInChI=1S/C21H23Cl2N3O3/c1-21(2,3)29-20(28)25-7-6-17(18(27)11-25)26-16-5-4-12(22)8-14(16)15-9-13(23)10-24-19(15)26/h4-5,8-10,17-18,27H,6-7,11H2,1-3H3/t17?,18-/m1/s1
InChIKeyXASFRHUAPULVRF-QRWMCTBCSA-N
XLogP5.04
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate
CID 137203777
tert-butyl 4-(3-chloro-6-hydroxycarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 144664138
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 137447201
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 142698791
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
CID 145273604
tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 58852266
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate (CID 118595162) is tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c3ccc(Cl)cc3c3cc(Cl)cnc32)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is XASFRHUAPULVRF-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-21(2,3)29-20(28)25-7-6-17(18(27)11-25)26-16-5-4-12(22)8-14(16)15-9-13(23)10-24-19(15)26/h4-5,8-10,17-18,27H,6-7,11H2,1-3H3/t17?,18-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 118595162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).