(8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine

C36H52N4O2S — CID 155734313

IUPAC(8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine
SMILESC=CCNC(=C)C.COc1ccc(OCCCN)cc1.CS.Cc1ccc([C@]23CCN(C)C2N(C)c2ccccc23)cc1
InChIInChI=1S/C19H22N2.C10H15NO2.C6H11N.CH4S/c1-14-8-10-15(11-9-14)19-12-13-20(2)18(19)21(3)17-7-5-4-6-16(17)19;1-12-9-3-5-10(6-4-9)13-8-2-7-11;1-4-5-7-6(2)3;1-2/h4-11,18H,12-13H2,1-3H3;3-6H,2,7-8,11H2,1H3;4,7H,1-2,5H2,3H3;2H,1H3/t18?,19-;;;/m0.../s1
InChIKeyRKRIPYBSNIMKFE-HBOIEJSJSA-N
MW604.90 g/mol
LogP6.66
Rot. Bonds9

About (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine

(8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine (PubChem CID 155734313) has the molecular formula C36H52N4O2S and a molecular weight of 604.90 g/mol. Its IUPAC name is (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine.

Molecular Properties

Compound Name(8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine
PubChem CID155734313
Molecular FormulaC36H52N4O2S
Molecular Weight604.90 g/mol
Exact Mass604.38
IUPAC Name(8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine
SMILESC=CCNC(=C)C.COc1ccc(OCCCN)cc1.CS.Cc1ccc([C@]23CCN(C)C2N(C)c2ccccc23)cc1
InChIInChI=1S/C19H22N2.C10H15NO2.C6H11N.CH4S/c1-14-8-10-15(11-9-14)19-12-13-20(2)18(19)21(3)17-7-5-4-6-16(17)19;1-12-9-3-5-10(6-4-9)13-8-2-7-11;1-4-5-7-6(2)3;1-2/h4-11,18H,12-13H2,1-3H3;3-6H,2,7-8,11H2,1H3;4,7H,1-2,5H2,3H3;2H,1H3/t18?,19-;;;/m0.../s1
InChIKeyRKRIPYBSNIMKFE-HBOIEJSJSA-N
XLogP6.66
TPSA62.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine?
The IUPAC name of (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine (CID 155734313) is (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine.
What is the SMILES notation for (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine?
The canonical SMILES for (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine is C=CCNC(=C)C.COc1ccc(OCCCN)cc1.CS.Cc1ccc([C@]23CCN(C)C2N(C)c2ccccc23)cc1.
What is the InChIKey of (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine?
The InChIKey is RKRIPYBSNIMKFE-HBOIEJSJSA-N. The full InChI is InChI=1S/C19H22N2.C10H15NO2.C6H11N.CH4S/c1-14-8-10-15(11-9-14)19-12-13-20(2)18(19)21(3)17-7-5-4-6-16(17)19;1-12-9-3-5-10(6-4-9)13-8-2-7-11;1-4-5-7-6(2)3;1-2/h4-11,18H,12-13H2,1-3H3;3-6H,2,7-8,11H2,1H3;4,7H,1-2,5H2,3H3;2H,1H3/t18?,19-;;;/m0.../s1.
What are the key properties of (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine?
(8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine has a molecular weight of 604.90 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-3,4-dimethyl-8b-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole;methanethiol;3-(4-methoxyphenoxy)propan-1-amine;N-prop-2-enylprop-1-en-2-amine is sourced from PubChem (CID 155734313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).