[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone

C18H21ClN2O3 — CID 118763025

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1[nH]c3ccccc3c1Cl)CC2
InChIInChI=1S/C18H21ClN2O3/c1-24-18-7-6-11(22)10-14(18)21(9-8-18)17(23)16-15(19)12-4-2-3-5-13(12)20-16/h2-5,11,14,20,22H,6-10H2,1H3/t11-,14-,18+/m0/s1
InChIKeyBONFXPDJEUKLRX-KQYVJACZSA-N
MW348.83 g/mol
LogP2.97
Rot. Bonds2

About [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone (PubChem CID 118763025) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone
PubChem CID118763025
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1[nH]c3ccccc3c1Cl)CC2
InChIInChI=1S/C18H21ClN2O3/c1-24-18-7-6-11(22)10-14(18)21(9-8-18)17(23)16-15(19)12-4-2-3-5-13(12)20-16/h2-5,11,14,20,22H,6-10H2,1H3/t11-,14-,18+/m0/s1
InChIKeyBONFXPDJEUKLRX-KQYVJACZSA-N
XLogP2.97
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone with MolForge

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Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-chloro-1-methylindol-2-yl)methanone
CID 119068074
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 118782662
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 118786394
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 118794359
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 118789393
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
CID 118794406
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 119064238
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 118766568
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-quinolin-8-ylmethanone
CID 118795912
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 118778143
(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72929030
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 118776041

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone?
The IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone (CID 118763025) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1[nH]c3ccccc3c1Cl)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone?
The InChIKey is BONFXPDJEUKLRX-KQYVJACZSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-24-18-7-6-11(22)10-14(18)21(9-8-18)17(23)16-15(19)12-4-2-3-5-13(12)20-16/h2-5,11,14,20,22H,6-10H2,1H3/t11-,14-,18+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone has a molecular weight of 348.83 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone is sourced from PubChem (CID 118763025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).