[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone

C19H23N3O2 — CID 154847601

IUPAC[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone
SMILESO=C(c1ccc(-n2cccc2)nc1)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H23N3O2/c23-13-16-11-14-5-1-2-6-17(14)22(16)19(24)15-7-8-18(20-12-15)21-9-3-4-10-21/h3-4,7-10,12,14,16-17,23H,1-2,5-6,11,13H2/t14-,16-,17-/m0/s1
InChIKeyYVGFGIGASYYEMV-XIRDDKMYSA-N
MW325.41 g/mol
LogP2.64
Rot. Bonds3

About [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone

[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone (PubChem CID 154847601) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone
PubChem CID154847601
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone
SMILESO=C(c1ccc(-n2cccc2)nc1)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H23N3O2/c23-13-16-11-14-5-1-2-6-17(14)22(16)19(24)15-7-8-18(20-12-15)21-9-3-4-10-21/h3-4,7-10,12,14,16-17,23H,1-2,5-6,11,13H2/t14-,16-,17-/m0/s1
InChIKeyYVGFGIGASYYEMV-XIRDDKMYSA-N
XLogP2.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone with MolForge

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Related Compounds

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 111972019
(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124683824
(3-pyridin-3-ylpiperidin-1-yl)-(6-pyrrol-1-yl-3-pyridinyl)methanone
CID 154843398
(2S,3aS,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685183
(2S,3aR,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685181
(2S,3aR,7aR)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138115
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone
CID 23285008
N,N-diethyl-6-pyrrol-1-ylpyridine-3-carboxamide
CID 10060343
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442
methyl 2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 175911487
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(6-pyrrol-1-yl-3-pyridinyl)methanone
CID 97015667
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone (CID 154847601) is [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone is O=C(c1ccc(-n2cccc2)nc1)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone?
The InChIKey is YVGFGIGASYYEMV-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-13-16-11-14-5-1-2-6-17(14)22(16)19(24)15-7-8-18(20-12-15)21-9-3-4-10-21/h3-4,7-10,12,14,16-17,23H,1-2,5-6,11,13H2/t14-,16-,17-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone?
[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 154847601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).