(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

C24H26N2O6 — CID 53230812

IUPAC(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
SMILESCOc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)26-17(22(28)29)12-15-14-7-5-6-8-16(14)25-20(15)21(26)13-9-10-18(27)19(11-13)31-4/h5-11,17,21,25,27H,12H2,1-4H3,(H,28,29)/t17-,21+/m0/s1
InChIKeyHRUHTYFDBJFYRO-LAUBAEHRSA-N
MW438.48 g/mol
LogP4.22
Rot. Bonds3

About (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

(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 (PubChem CID 53230812) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53230812
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)26-17(22(28)29)12-15-14-7-5-6-8-16(14)25-20(15)21(26)13-9-10-18(27)19(11-13)31-4/h5-11,17,21,25,27H,12H2,1-4H3,(H,28,29)/t17-,21+/m0/s1
InChIKeyHRUHTYFDBJFYRO-LAUBAEHRSA-N
XLogP4.22
TPSA112.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.22
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,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
(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
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
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
(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
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 175673437
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc1O.
What is the InChIKey of (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?
The InChIKey is HRUHTYFDBJFYRO-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)26-17(22(28)29)12-15-14-7-5-6-8-16(14)25-20(15)21(26)13-9-10-18(27)19(11-13)31-4/h5-11,17,21,25,27H,12H2,1-4H3,(H,28,29)/t17-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53230812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).