1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole

C20H22ClN3O — CID 3557023

IUPAC1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3(C)CCc1ccc(Cl)nc1
InChIInChI=1S/C20H22ClN3O/c1-20(9-7-13-3-6-18(21)22-12-13)19-15(8-10-23-20)16-11-14(25-2)4-5-17(16)24-19/h3-6,11-12,23-24H,7-10H2,1-2H3
InChIKeyVZBOJJWNLWHOCP-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.22
Rot. Bonds4

About 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole

1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 3557023) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID3557023
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3(C)CCc1ccc(Cl)nc1
InChIInChI=1S/C20H22ClN3O/c1-20(9-7-13-3-6-18(21)22-12-13)19-15(8-10-23-20)16-11-14(25-2)4-5-17(16)24-19/h3-6,11-12,23-24H,7-10H2,1-2H3
InChIKeyVZBOJJWNLWHOCP-UHFFFAOYSA-N
XLogP4.22
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 17339270
1-ethenyl-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole;prop-1-en-2-ylphosphane
CID 168879430
6-methoxy-1'-[2-(3-methoxyphenoxy)ethyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 11429696
1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 11792145
1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162670826
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 162650712
1'-(furan-2-ylmethyl)-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162661075
(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 57384420
(2-ethylpyrazol-3-yl)-(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197644
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 3557023) is 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCNC3(C)CCc1ccc(Cl)nc1.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VZBOJJWNLWHOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-20(9-7-13-3-6-18(21)22-12-13)19-15(8-10-23-20)16-11-14(25-2)4-5-17(16)24-19/h3-6,11-12,23-24H,7-10H2,1-2H3.
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 355.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-pyridinyl)ethyl]-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3557023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).