(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C23H26N2O4 — CID 146036448

IUPAC(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCN1[C@@H](c2ccc(O)c(OC)c2)c2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C23H26N2O4/c1-3-4-11-25-18(23(27)28)13-16-15-7-5-6-8-17(15)24-21(16)22(25)14-9-10-19(26)20(12-14)29-2/h5-10,12,18,22,24,26H,3-4,11,13H2,1-2H3,(H,27,28)/t18-,22-/m0/s1
InChIKeyGTEAKDUMPOPKQI-AVRDEDQJSA-N
MW394.47 g/mol
LogP4.08
Rot. Bonds6

About (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 146036448) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID146036448
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCN1[C@@H](c2ccc(O)c(OC)c2)c2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C23H26N2O4/c1-3-4-11-25-18(23(27)28)13-16-15-7-5-6-8-17(15)24-21(16)22(25)14-9-10-19(26)20(12-14)29-2/h5-10,12,18,22,24,26H,3-4,11,13H2,1-2H3,(H,27,28)/t18-,22-/m0/s1
InChIKeyGTEAKDUMPOPKQI-AVRDEDQJSA-N
XLogP4.08
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-1-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 53230812
(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 30105756
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
methyl 2-(2-chloroacetyl)-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71951066
2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3772665
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol
CID 6346045
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 175015002

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 146036448) is (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CCCCN1[C@@H](c2ccc(O)c(OC)c2)c2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is GTEAKDUMPOPKQI-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-4-11-25-18(23(27)28)13-16-15-7-5-6-8-17(15)24-21(16)22(25)14-9-10-19(26)20(12-14)29-2/h5-10,12,18,22,24,26H,3-4,11,13H2,1-2H3,(H,27,28)/t18-,22-/m0/s1.
What are the key properties of (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 146036448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).