(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid

C15H16N2O2 — CID 97297670

IUPAC(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2Cc3c([nH]c4ccccc34)CN2C1
InChIInChI=1S/C15H16N2O2/c18-15(19)9-5-10-6-12-11-3-1-2-4-13(11)16-14(12)8-17(10)7-9/h1-4,9-10,16H,5-8H2,(H,18,19)/t9-,10+/m0/s1
InChIKeyADJRVNADGMXMCZ-VHSXEESVSA-N
MW256.30 g/mol
LogP2.00
Rot. Bonds1

About (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid

(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid (PubChem CID 97297670) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
PubChem CID97297670
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2Cc3c([nH]c4ccccc34)CN2C1
InChIInChI=1S/C15H16N2O2/c18-15(19)9-5-10-6-12-11-3-1-2-4-13(11)16-14(12)8-17(10)7-9/h1-4,9-10,16H,5-8H2,(H,18,19)/t9-,10+/m0/s1
InChIKeyADJRVNADGMXMCZ-VHSXEESVSA-N
XLogP2.00
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(8S)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 102084649
1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
CID 3038961
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057583
3,4-dihydro-1H-pyrrolo[3,4-b]indole-2-carboxylic acid
CID 175852377
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
(7R,8aS)-4,6,7,8,8a,9-hexahydro-3H-imidazo[4,5-f]indolizine-7-carboxylic acid
CID 97297659
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782
(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide
CID 11898200
(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
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(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid?
The IUPAC name of (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid (CID 97297670) is (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid?
The canonical SMILES for (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid is O=C(O)[C@H]1C[C@@H]2Cc3c([nH]c4ccccc34)CN2C1.
What is the InChIKey of (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid?
The InChIKey is ADJRVNADGMXMCZ-VHSXEESVSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-15(19)9-5-10-6-12-11-3-1-2-4-13(11)16-14(12)8-17(10)7-9/h1-4,9-10,16H,5-8H2,(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid?
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid is sourced from PubChem (CID 97297670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).