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

C21H30N2O3 — CID 118782946

IUPAC[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(C(=O)c1ccc(CN)cc1)CC2
InChIInChI=1S/C21H30N2O3/c1-25-21-9-8-18(26-14-16-2-3-16)12-19(21)23(11-10-21)20(24)17-6-4-15(13-22)5-7-17/h4-7,16,18-19H,2-3,8-14,22H2,1H3/t18-,19-,21+/m0/s1
InChIKeyQYKSOUXHKMNMRN-IRFCIJBXSA-N
MW358.48 g/mol
LogP2.72
Rot. Bonds6

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

[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone (PubChem CID 118782946) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
PubChem CID118782946
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(C(=O)c1ccc(CN)cc1)CC2
InChIInChI=1S/C21H30N2O3/c1-25-21-9-8-18(26-14-16-2-3-16)12-19(21)23(11-10-21)20(24)17-6-4-15(13-22)5-7-17/h4-7,16,18-19H,2-3,8-14,22H2,1H3/t18-,19-,21+/m0/s1
InChIKeyQYKSOUXHKMNMRN-IRFCIJBXSA-N
XLogP2.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone?
The IUPAC name of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone (CID 118782946) is [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone is CO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(C(=O)c1ccc(CN)cc1)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone?
The InChIKey is QYKSOUXHKMNMRN-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-21-9-8-18(26-14-16-2-3-16)12-19(21)23(11-10-21)20(24)17-6-4-15(13-22)5-7-17/h4-7,16,18-19H,2-3,8-14,22H2,1H3/t18-,19-,21+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone?
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone has a molecular weight of 358.48 g/mol, XLogP of 2.72, 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-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone is sourced from PubChem (CID 118782946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).