N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane

C25H30N4O3S2 — CID 158499801

IUPACN-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane
SMILESS.S.[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H](C)Cc1c[nH]c2ccc(Oc3ccc(NC(C)=O)cc3)cc12
InChIInChI=1S/C25H26N4O3.2H2S/c1-16(25(31)29-12-4-5-24(29)26-3)13-18-15-27-23-11-10-21(14-22(18)23)32-20-8-6-19(7-9-20)28-17(2)30;;/h6-11,14-16,24,27H,4-5,12-13H2,1-2H3,(H,28,30);2*1H2/t16-,24-;;/m0../s1
InChIKeyHJTCLFGHWUVVBA-RLBKRBMPSA-N
MW498.67 g/mol
LogP5.19
Rot. Bonds6

About N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane

N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane (PubChem CID 158499801) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane.

Molecular Properties

Compound NameN-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane
PubChem CID158499801
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC NameN-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane
SMILESS.S.[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H](C)Cc1c[nH]c2ccc(Oc3ccc(NC(C)=O)cc3)cc12
InChIInChI=1S/C25H26N4O3.2H2S/c1-16(25(31)29-12-4-5-24(29)26-3)13-18-15-27-23-11-10-21(14-22(18)23)32-20-8-6-19(7-9-20)28-17(2)30;;/h6-11,14-16,24,27H,4-5,12-13H2,1-2H3,(H,28,30);2*1H2/t16-,24-;;/m0../s1
InChIKeyHJTCLFGHWUVVBA-RLBKRBMPSA-N
XLogP5.19
TPSA78.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane
CID 159370085
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316
(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 162604169
1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
CID 87629813
(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
1-[2-amino-3-[5-[(3,4,6-trifluoro-5-methyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 68942357
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
[3-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-2-(trifluoromethylamino)propyl]-1H-indol-5-yl] N-(3,4-difluorophenyl)carbamate
CID 89176182
1-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176125
1-(2-ethylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)ethanone
CID 110855888
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 12002820

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane?
The IUPAC name of N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane (CID 158499801) is N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane.
What is the SMILES notation for N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane?
The canonical SMILES for N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane is S.S.[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H](C)Cc1c[nH]c2ccc(Oc3ccc(NC(C)=O)cc3)cc12.
What is the InChIKey of N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane?
The InChIKey is HJTCLFGHWUVVBA-RLBKRBMPSA-N. The full InChI is InChI=1S/C25H26N4O3.2H2S/c1-16(25(31)29-12-4-5-24(29)26-3)13-18-15-27-23-11-10-21(14-22(18)23)32-20-8-6-19(7-9-20)28-17(2)30;;/h6-11,14-16,24,27H,4-5,12-13H2,1-2H3,(H,28,30);2*1H2/t16-,24-;;/m0../s1.
What are the key properties of N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane?
N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane has a molecular weight of 498.67 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]phenyl]acetamide;sulfane is sourced from PubChem (CID 158499801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).