N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride

C49H58ClN7O2S2 — CID 159448731

IUPACN-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride
SMILESC.CC(CCC(=O)C#Cc1ccccc1)CCC(=S)CCc1ccnc2[nH]ccc12.CC(CN)CNC(=O)C#Cc1ccccc1.Cl.S=C=NCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C25H26N2OS.C13H16N2O.C9H7N3S.2CH4.ClH/c1-19(7-11-22(28)12-9-20-5-3-2-4-6-20)8-13-23(29)14-10-21-15-17-26-25-24(21)16-18-27-25;1-11(9-14)10-15-13(16)8-7-12-5-3-2-4-6-12;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;;;/h2-6,15-19H,7-8,10-11,13-14H2,1H3,(H,26,27);2-6,11H,9-10,14H2,1H3,(H,15,16);1-4H,5H2,(H,11,12);2*1H4;1H/i;;;1D;;
InChIKeyFVCKFAUUWUQXSD-DLWAKCFRSA-N
MW877.64 g/mol
LogP10.29
Rot. Bonds14

About N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride

N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride (PubChem CID 159448731) has the molecular formula C49H58ClN7O2S2 and a molecular weight of 877.64 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride
PubChem CID159448731
Molecular FormulaC49H58ClN7O2S2
Molecular Weight877.64 g/mol
Exact Mass876.38
IUPAC NameN-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride
SMILESC.CC(CCC(=O)C#Cc1ccccc1)CCC(=S)CCc1ccnc2[nH]ccc12.CC(CN)CNC(=O)C#Cc1ccccc1.Cl.S=C=NCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C25H26N2OS.C13H16N2O.C9H7N3S.2CH4.ClH/c1-19(7-11-22(28)12-9-20-5-3-2-4-6-20)8-13-23(29)14-10-21-15-17-26-25-24(21)16-18-27-25;1-11(9-14)10-15-13(16)8-7-12-5-3-2-4-6-12;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;;;/h2-6,15-19H,7-8,10-11,13-14H2,1H3,(H,26,27);2-6,11H,9-10,14H2,1H3,(H,15,16);1-4H,5H2,(H,11,12);2*1H4;1H/i;;;1D;;
InChIKeyFVCKFAUUWUQXSD-DLWAKCFRSA-N
XLogP10.29
TPSA141.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.64
LogP ≤ 510.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride with MolForge

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Related Compounds

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[3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]-(1-pyridin-2-ylcyclopropyl)methanone
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4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
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(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155565616
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 155565896
N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide
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4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide
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US11524968, Example 346
CID 138572197

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride (CID 159448731) is N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride is C.CC(CCC(=O)C#Cc1ccccc1)CCC(=S)CCc1ccnc2[nH]ccc12.CC(CN)CNC(=O)C#Cc1ccccc1.Cl.S=C=NCc1ccnc2[nH]ccc12.[2H]C.
What is the InChIKey of N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride?
The InChIKey is FVCKFAUUWUQXSD-DLWAKCFRSA-N. The full InChI is InChI=1S/C25H26N2OS.C13H16N2O.C9H7N3S.2CH4.ClH/c1-19(7-11-22(28)12-9-20-5-3-2-4-6-20)8-13-23(29)14-10-21-15-17-26-25-24(21)16-18-27-25;1-11(9-14)10-15-13(16)8-7-12-5-3-2-4-6-12;13-6-10-5-7-1-3-11-9-8(7)2-4-12-9;;;/h2-6,15-19H,7-8,10-11,13-14H2,1H3,(H,26,27);2-6,11H,9-10,14H2,1H3,(H,15,16);1-4H,5H2,(H,11,12);2*1H4;1H/i;;;1D;;.
What are the key properties of N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride?
N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride has a molecular weight of 877.64 g/mol, XLogP of 10.29, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-3-phenylprop-2-ynamide;deuteriomethane;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane;6-methyl-1-phenyl-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one;hydrochloride is sourced from PubChem (CID 159448731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).