1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C24H29N3O3 — CID 3500939

IUPAC1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCN(CC)CCOc1cccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C24H29N3O3/c1-3-27(4-2)12-13-30-17-9-7-8-16(14-17)22-23-19(15-21(26-22)24(28)29)18-10-5-6-11-20(18)25-23/h5-11,14,21-22,25-26H,3-4,12-13,15H2,1-2H3,(H,28,29)
InChIKeySYYZWMLDTJBTRC-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.58
Rot. Bonds8

About 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3500939) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3500939
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCN(CC)CCOc1cccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C24H29N3O3/c1-3-27(4-2)12-13-30-17-9-7-8-16(14-17)22-23-19(15-21(26-22)24(28)29)18-10-5-6-11-20(18)25-23/h5-11,14,21-22,25-26H,3-4,12-13,15H2,1-2H3,(H,28,29)
InChIKeySYYZWMLDTJBTRC-UHFFFAOYSA-N
XLogP3.58
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 5196840
1-(3-methoxy-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4539709
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
methyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4262380
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
1-(4-methoxy-3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3405679
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 66938402
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3500939) is 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CCN(CC)CCOc1cccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1.
What is the InChIKey of 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is SYYZWMLDTJBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-27(4-2)12-13-30-17-9-7-8-16(14-17)22-23-19(15-21(26-22)24(28)29)18-10-5-6-11-20(18)25-23/h5-11,14,21-22,25-26H,3-4,12-13,15H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).