2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide

C21H23N3O4 — CID 5296118

IUPAC2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCC(N)=O)c(OC)c1
InChIInChI=1S/C21H23N3O4/c1-26-13-4-5-16-15(10-13)14-7-8-23-20(21(14)24-16)12-3-6-17(18(9-12)27-2)28-11-19(22)25/h3-6,9-10,20,23-24H,7-8,11H2,1-2H3,(H2,22,25)
InChIKeyLCVUXQCPBUPIAE-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide

2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide (PubChem CID 5296118) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
PubChem CID5296118
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCC(N)=O)c(OC)c1
InChIInChI=1S/C21H23N3O4/c1-26-13-4-5-16-15(10-13)14-7-8-23-20(21(14)24-16)12-3-6-17(18(9-12)27-2)28-11-19(22)25/h3-6,9-10,20,23-24H,7-8,11H2,1-2H3,(H2,22,25)
InChIKeyLCVUXQCPBUPIAE-UHFFFAOYSA-N
XLogP2.28
TPSA98.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
6-methoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4043917
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90485664
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993541
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3542185
1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3835682
acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993573

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide?
The IUPAC name of 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide (CID 5296118) is 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide?
The canonical SMILES for 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide is COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCC(N)=O)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide?
The InChIKey is LCVUXQCPBUPIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-13-4-5-16-15(10-13)14-7-8-23-20(21(14)24-16)12-3-6-17(18(9-12)27-2)28-11-19(22)25/h3-6,9-10,20,23-24H,7-8,11H2,1-2H3,(H2,22,25).
What are the key properties of 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide?
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide has a molecular weight of 381.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide is sourced from PubChem (CID 5296118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).