acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C21H24N2O4 — CID 52993556

IUPACacetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.COc1ccc(C2NCCc3c2[nH]c2ccc(OC)cc32)cc1
InChIInChI=1S/C19H20N2O2.C2H4O2/c1-22-13-5-3-12(4-6-13)18-19-15(9-10-20-18)16-11-14(23-2)7-8-17(16)21-19;1-2(3)4/h3-8,11,18,20-21H,9-10H2,1-2H3;1H3,(H,3,4)
InChIKeyJOWAHLBDSDVVRU-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.51
Rot. Bonds3

About acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 52993556) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nameacetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID52993556
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameacetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.COc1ccc(C2NCCc3c2[nH]c2ccc(OC)cc32)cc1
InChIInChI=1S/C19H20N2O2.C2H4O2/c1-22-13-5-3-12(4-6-13)18-19-15(9-10-20-18)16-11-14(23-2)7-8-17(16)21-19;1-2(3)4/h3-8,11,18,20-21H,9-10H2,1-2H3;1H3,(H,3,4)
InChIKeyJOWAHLBDSDVVRU-UHFFFAOYSA-N
XLogP3.51
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4000308
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
1-isoquinolin-6-yl-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4600398
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993541
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 52993556) is acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(=O)O.COc1ccc(C2NCCc3c2[nH]c2ccc(OC)cc32)cc1.
What is the InChIKey of acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is JOWAHLBDSDVVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C2H4O2/c1-22-13-5-3-12(4-6-13)18-19-15(9-10-20-18)16-11-14(23-2)7-8-17(16)21-19;1-2(3)4/h3-8,11,18,20-21H,9-10H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 368.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 52993556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).