(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid

C20H24N2O4 — CID 3085424

IUPAC(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)c1ccccc1O
InChIInChI=1S/C13H18N2O.C7H6O3/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;8-6-4-2-1-3-5(6)7(9)10/h4-5,8,12,16H,6-7H2,1-3H3;1-4,8H,(H,9,10)/t12-,13+;/m1./s1
InChIKeyPKOSEEVRKBWPEY-KZCZEQIWSA-N
MW356.42 g/mol
LogP2.85
Rot. Bonds1

About (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid

(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid (PubChem CID 3085424) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid.

Molecular Properties

Compound Name(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid
PubChem CID3085424
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)c1ccccc1O
InChIInChI=1S/C13H18N2O.C7H6O3/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;8-6-4-2-1-3-5(6)7(9)10/h4-5,8,12,16H,6-7H2,1-3H3;1-4,8H,(H,9,10)/t12-,13+;/m1./s1
InChIKeyPKOSEEVRKBWPEY-KZCZEQIWSA-N
XLogP2.85
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid?
The IUPAC name of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid (CID 3085424) is (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid.
What is the SMILES notation for (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid?
The canonical SMILES for (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid is CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)c1ccccc1O.
What is the InChIKey of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid?
The InChIKey is PKOSEEVRKBWPEY-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H18N2O.C7H6O3/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;8-6-4-2-1-3-5(6)7(9)10/h4-5,8,12,16H,6-7H2,1-3H3;1-4,8H,(H,9,10)/t12-,13+;/m1./s1.
What are the key properties of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid?
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid has a molecular weight of 356.42 g/mol, XLogP of 2.85, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;2-hydroxybenzoic acid is sourced from PubChem (CID 3085424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).