N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane

C20H22ClN3O — CID 162011668

IUPACN-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
SMILESC.CC(=O)Nc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClN3O.CH4/c1-11(24)22-14-5-2-12(3-6-14)18-19-15(8-9-21-18)16-10-13(20)4-7-17(16)23-19;/h2-7,10,18,21,23H,8-9H2,1H3,(H,22,24);1H4
InChIKeyYTOGFCQPVOZJKD-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.65
Rot. Bonds2

About N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane

N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane (PubChem CID 162011668) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane.

Molecular Properties

Compound NameN-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
PubChem CID162011668
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC NameN-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
SMILESC.CC(=O)Nc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClN3O.CH4/c1-11(24)22-14-5-2-12(3-6-14)18-19-15(8-9-21-18)16-10-13(20)4-7-17(16)23-19;/h2-7,10,18,21,23H,8-9H2,1H3,(H,22,24);1H4
InChIKeyYTOGFCQPVOZJKD-UHFFFAOYSA-N
XLogP4.65
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 143312652
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 29146845
6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677590
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane?
The IUPAC name of N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane (CID 162011668) is N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane.
What is the SMILES notation for N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane?
The canonical SMILES for N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane is C.CC(=O)Nc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.
What is the InChIKey of N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane?
The InChIKey is YTOGFCQPVOZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O.CH4/c1-11(24)22-14-5-2-12(3-6-14)18-19-15(8-9-21-18)16-10-13(20)4-7-17(16)23-19;/h2-7,10,18,21,23H,8-9H2,1H3,(H,22,24);1H4.
What are the key properties of N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane?
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane has a molecular weight of 355.87 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane is sourced from PubChem (CID 162011668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).