3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride

C93H105ClN10O2 — CID 157236280

IUPAC3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride
SMILESC.C.C.C.C.CNCCC(c1ccccc1)c1ccc2cc[nH]c2c1.COC(=O)NCCC(c1ccccc1)c1ccc2cc[nH]c2c1.Cl.N#C/C=C(/c1ccccc1)c1ccc2cc[nH]c2c1.N#CCC(c1ccccc1)c1ccc2cc[nH]c2c1.NCCC(c1ccccc1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C19H20N2O2.C18H20N2.C17H18N2.C17H14N2.C17H12N2.5CH4.ClH/c1-23-19(22)21-12-10-17(14-5-3-2-4-6-14)16-8-7-15-9-11-20-18(15)13-16;1-19-11-10-17(14-5-3-2-4-6-14)16-8-7-15-9-12-20-18(15)13-16;3*18-10-8-16(13-4-2-1-3-5-13)15-7-6-14-9-11-19-17(14)12-15;;;;;;/h2-9,11,13,17,20H,10,12H2,1H3,(H,21,22);2-9,12-13,17,19-20H,10-11H2,1H3;1-7,9,11-12,16,19H,8,10,18H2;1-7,9,11-12,16,19H,8H2;1-9,11-12,19H;5*1H4;1H/b;;;;16-8-;;;;;;
InChIKeyXKCDNPZRMUCDTR-YJUAOEILSA-N
MW1430.38 g/mol
LogP23.54
Rot. Bonds19

About 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride

3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride (PubChem CID 157236280) has the molecular formula C93H105ClN10O2 and a molecular weight of 1430.38 g/mol. Its IUPAC name is 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride.

Molecular Properties

Compound Name3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride
PubChem CID157236280
Molecular FormulaC93H105ClN10O2
Molecular Weight1430.38 g/mol
Exact Mass1428.81
IUPAC Name3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride
SMILESC.C.C.C.C.CNCCC(c1ccccc1)c1ccc2cc[nH]c2c1.COC(=O)NCCC(c1ccccc1)c1ccc2cc[nH]c2c1.Cl.N#C/C=C(/c1ccccc1)c1ccc2cc[nH]c2c1.N#CCC(c1ccccc1)c1ccc2cc[nH]c2c1.NCCC(c1ccccc1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C19H20N2O2.C18H20N2.C17H18N2.C17H14N2.C17H12N2.5CH4.ClH/c1-23-19(22)21-12-10-17(14-5-3-2-4-6-14)16-8-7-15-9-11-20-18(15)13-16;1-19-11-10-17(14-5-3-2-4-6-14)16-8-7-15-9-12-20-18(15)13-16;3*18-10-8-16(13-4-2-1-3-5-13)15-7-6-14-9-11-19-17(14)12-15;;;;;;/h2-9,11,13,17,20H,10,12H2,1H3,(H,21,22);2-9,12-13,17,19-20H,10-11H2,1H3;1-7,9,11-12,16,19H,8,10,18H2;1-7,9,11-12,16,19H,8H2;1-9,11-12,19H;5*1H4;1H/b;;;;16-8-;;;;;;
InChIKeyXKCDNPZRMUCDTR-YJUAOEILSA-N
XLogP23.54
TPSA202.91 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.38
LogP ≤ 523.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride?
The IUPAC name of 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride (CID 157236280) is 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride.
What is the SMILES notation for 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride?
The canonical SMILES for 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride is C.C.C.C.C.CNCCC(c1ccccc1)c1ccc2cc[nH]c2c1.COC(=O)NCCC(c1ccccc1)c1ccc2cc[nH]c2c1.Cl.N#C/C=C(/c1ccccc1)c1ccc2cc[nH]c2c1.N#CCC(c1ccccc1)c1ccc2cc[nH]c2c1.NCCC(c1ccccc1)c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride?
The InChIKey is XKCDNPZRMUCDTR-YJUAOEILSA-N. The full InChI is InChI=1S/C19H20N2O2.C18H20N2.C17H18N2.C17H14N2.C17H12N2.5CH4.ClH/c1-23-19(22)21-12-10-17(14-5-3-2-4-6-14)16-8-7-15-9-11-20-18(15)13-16;1-19-11-10-17(14-5-3-2-4-6-14)16-8-7-15-9-12-20-18(15)13-16;3*18-10-8-16(13-4-2-1-3-5-13)15-7-6-14-9-11-19-17(14)12-15;;;;;;/h2-9,11,13,17,20H,10,12H2,1H3,(H,21,22);2-9,12-13,17,19-20H,10-11H2,1H3;1-7,9,11-12,16,19H,8,10,18H2;1-7,9,11-12,16,19H,8H2;1-9,11-12,19H;5*1H4;1H/b;;;;16-8-;;;;;;.
What are the key properties of 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride?
3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride has a molecular weight of 1430.38 g/mol, XLogP of 23.54, 19 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropan-1-amine;3-(1H-indol-6-yl)-3-phenylpropanenitrile;(Z)-3-(1H-indol-6-yl)-3-phenylprop-2-enenitrile;methane;methyl N-[3-(1H-indol-6-yl)-3-phenylpropyl]carbamate;hydrochloride is sourced from PubChem (CID 157236280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).