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

C27H22N2O4 — CID 51922470

IUPAC(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C27H22N2O4/c30-26(31)23-13-20-19-11-5-6-12-22(19)28-24(20)25(29-23)27(32)33-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21,23,25,28-29H,13-14H2,(H,30,31)/t23-,25+/m1/s1
InChIKeyJDCQBHAAIOTCHZ-NOZRDPDXSA-N
MW438.48 g/mol
LogP4.16
Rot. Bonds4

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

(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 51922470) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID51922470
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C27H22N2O4/c30-26(31)23-13-20-19-11-5-6-12-22(19)28-24(20)25(29-23)27(32)33-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21,23,25,28-29H,13-14H2,(H,30,31)/t23-,25+/m1/s1
InChIKeyJDCQBHAAIOTCHZ-NOZRDPDXSA-N
XLogP4.16
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.16
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

(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
1-(1H-indole-3-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 56935490
(2R,4R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 95048702
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 51922470) is (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(OCC1c2ccccc2-c2ccccc21)[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is JDCQBHAAIOTCHZ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-26(31)23-13-20-19-11-5-6-12-22(19)28-24(20)25(29-23)27(32)33-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21,23,25,28-29H,13-14H2,(H,30,31)/t23-,25+/m1/s1.
What are the key properties of (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 51922470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).