2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C23H25ClN6 — CID 102124668

IUPAC2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C23H25ClN6/c1-23(2,3)30-22(26-27-28-30)21(15-8-10-16(24)11-9-15)29-13-12-18-17-6-4-5-7-19(17)25-20(18)14-29/h4-11,21,25H,12-14H2,1-3H3
InChIKeyYDZJMCXNMUGNRL-UHFFFAOYSA-N
MW420.95 g/mol
LogP4.71
Rot. Bonds3

About 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 102124668) has the molecular formula C23H25ClN6 and a molecular weight of 420.95 g/mol. Its IUPAC name is 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID102124668
Molecular FormulaC23H25ClN6
Molecular Weight420.95 g/mol
Exact Mass420.18
IUPAC Name2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C23H25ClN6/c1-23(2,3)30-22(26-27-28-30)21(15-8-10-16(24)11-9-15)29-13-12-18-17-6-4-5-7-19(17)25-20(18)14-29/h4-11,21,25H,12-14H2,1-3H3
InChIKeyYDZJMCXNMUGNRL-UHFFFAOYSA-N
XLogP4.71
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 54.71
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

3-{3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10741528
N-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 135847967
3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471682
3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471891
2H,6H-Pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indole, 1,3,4,8,9,14,14b,14c-octahydro-6-(4-chlorophenyl)-
CID 494831
4-Chloro-N-[(R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-benzamidine
CID 10166743
4-N-(3-chloro-6H-indolo[2,3-b]quinolin-11-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 42637314
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6H-indolo[2,3-b]quinolin-11-amine
CID 42637455
N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
CID 71770157
N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
CID 71770158
N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine
CID 71770282
N-[4-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
CID 71770408

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 102124668) is 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YDZJMCXNMUGNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6/c1-23(2,3)30-22(26-27-28-30)21(15-8-10-16(24)11-9-15)29-13-12-18-17-6-4-5-7-19(17)25-20(18)14-29/h4-11,21,25H,12-14H2,1-3H3.
What are the key properties of 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 420.95 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 102124668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).