(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C29H31N3O3 — CID 139431806

IUPAC(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C29H31N3O3/c33-27(32-29-13-16-9-17(14-29)11-18(10-16)15-29)20-7-5-19(6-8-20)25-26-22(12-24(31-25)28(34)35)21-3-1-2-4-23(21)30-26/h1-8,16-18,24-25,30-31H,9-15H2,(H,32,33)(H,34,35)/t16?,17?,18?,24-,25+,29?/m1/s1
InChIKeyIABHLWKEAWDQOQ-MWWBIVQESA-N
MW469.59 g/mol
LogP4.55
Rot. Bonds4

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

(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 139431806) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID139431806
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C29H31N3O3/c33-27(32-29-13-16-9-17(14-29)11-18(10-16)15-29)20-7-5-19(6-8-20)25-26-22(12-24(31-25)28(34)35)21-3-1-2-4-23(21)30-26/h1-8,16-18,24-25,30-31H,9-15H2,(H,32,33)(H,34,35)/t16?,17?,18?,24-,25+,29?/m1/s1
InChIKeyIABHLWKEAWDQOQ-MWWBIVQESA-N
XLogP4.55
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(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
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 163178179
methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 156761646
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555363
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 139431806) is (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IABHLWKEAWDQOQ-MWWBIVQESA-N. The full InChI is InChI=1S/C29H31N3O3/c33-27(32-29-13-16-9-17(14-29)11-18(10-16)15-29)20-7-5-19(6-8-20)25-26-22(12-24(31-25)28(34)35)21-3-1-2-4-23(21)30-26/h1-8,16-18,24-25,30-31H,9-15H2,(H,32,33)(H,34,35)/t16?,17?,18?,24-,25+,29?/m1/s1.
What are the key properties of (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 469.59 g/mol, XLogP of 4.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 139431806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).