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

C20H29NO4 — CID 118762943

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
SMILESCCCCOc1ccccc1C(=O)N1CC[C@]2(OC)CC[C@H](O)C[C@H]12
InChIInChI=1S/C20H29NO4/c1-3-4-13-25-17-8-6-5-7-16(17)19(23)21-12-11-20(24-2)10-9-15(22)14-18(20)21/h5-8,15,18,22H,3-4,9-14H2,1-2H3/t15-,18-,20+/m0/s1
InChIKeyWSQZRDWLEUINMH-ZAAXVRCTSA-N
MW347.46 g/mol
LogP3.01
Rot. Bonds6

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

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone (PubChem CID 118762943) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
PubChem CID118762943
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
SMILESCCCCOc1ccccc1C(=O)N1CC[C@]2(OC)CC[C@H](O)C[C@H]12
InChIInChI=1S/C20H29NO4/c1-3-4-13-25-17-8-6-5-7-16(17)19(23)21-12-11-20(24-2)10-9-15(22)14-18(20)21/h5-8,15,18,22H,3-4,9-14H2,1-2H3/t15-,18-,20+/m0/s1
InChIKeyWSQZRDWLEUINMH-ZAAXVRCTSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)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]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 118786394
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 118792773
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
CID 118786593
[(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
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 118761837
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 118790408
6-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 118783315
(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823385
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
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734

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]-(2-butoxyphenyl)methanone?
The IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone (CID 118762943) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)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]-(2-butoxyphenyl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone is CCCCOc1ccccc1C(=O)N1CC[C@]2(OC)CC[C@H](O)C[C@H]12.
What is the InChIKey of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone?
The InChIKey is WSQZRDWLEUINMH-ZAAXVRCTSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-4-13-25-17-8-6-5-7-16(17)19(23)21-12-11-20(24-2)10-9-15(22)14-18(20)21/h5-8,15,18,22H,3-4,9-14H2,1-2H3/t15-,18-,20+/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]-(2-butoxyphenyl)methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone has a molecular weight of 347.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(2-butoxyphenyl)methanone is sourced from PubChem (CID 118762943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).